data_shelx _audit_creation_method 'SHELXL-2017/1' _shelx_SHELXL_version_number '2017/1' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C2 Ca Co0.33 Fe0.33 Mg O6' _chemical_formula_weight 222.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_H-M_alt 'R -3 :H' _space_group_name_Hall '-R 3' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' 'x-y, x, -z' 'y, -x+y, -z' 'x+2/3, y+1/3, z+1/3' 'x-y+2/3, x+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' '-x+y, -x, z' '-y, x-y, z' '-x+2/3, -y+1/3, -z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' _cell_length_a 4.80940(10) _cell_length_b 4.80940(10) _cell_length_c 16.0183(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 320.870(17) _cell_formula_units_Z 3 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.457 _exptl_crystal_F_000 329 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 3.902 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 713 _diffrn_reflns_av_unetI/netI 0.0094 _diffrn_reflns_av_R_equivalents 0.0098 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.816 _diffrn_reflns_theta_max 32.550 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.952 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.952 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.952 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 251 _reflns_number_gt 244 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refined as a 2-component twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.2481P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 251 _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0179 _refine_ls_R_factor_gt 0.0175 _refine_ls_wR_factor_ref 0.0480 _refine_ls_wR_factor_gt 0.0477 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.101 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ca1 Ca 0.000000 0.000000 0.000000 0.01048(14) Uani 1 6 d S T P . . Mg1 Mg 0.000000 0.000000 0.500000 0.0088(2) Uani 0.873(3) 6 d S T P . . Co1 Co 0.000000 0.000000 0.500000 0.0088(2) Uani 0.127(3) 6 d S T P . . C1 C 0.000000 0.000000 0.24290(9) 0.0089(3) Uani 1 3 d S T P . . O1 O 0.24823(16) -0.03461(17) 0.24404(4) 0.01249(17) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ca1 0.01064(16) 0.01064(16) 0.0102(2) 0.000 0.000 0.00532(8) Mg1 0.0081(2) 0.0081(2) 0.0102(3) 0.000 0.000 0.00404(12) Co1 0.0081(2) 0.0081(2) 0.0102(3) 0.000 0.000 0.00404(12) C1 0.0093(4) 0.0093(4) 0.0081(6) 0.000 0.000 0.0047(2) O1 0.0103(3) 0.0136(3) 0.0156(3) -0.0035(2) -0.0024(2) 0.0075(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ca1 O1 2.3803(7) 17_554 ? Ca1 O1 2.3803(7) 5_445 ? Ca1 O1 2.3804(7) 13 ? Ca1 O1 2.3804(7) 7_444 ? Ca1 O1 2.3804(7) 18_544 ? Ca1 O1 2.3804(7) 6_455 ? Ca1 C1 3.1318(6) 13 ? Ca1 C1 3.1318(6) 7_444 ? Ca1 C1 3.1318(6) 13_445 ? Ca1 C1 3.1318(6) 7_554 ? Ca1 C1 3.1319(6) 7_544 ? Ca1 C1 3.1319(6) 13_455 ? Mg1 O1 2.0871(7) 14 ? Mg1 O1 2.0871(7) 8_445 ? Mg1 O1 2.0871(7) 15_445 ? Mg1 O1 2.0871(7) 9 ? Mg1 O1 2.0871(7) 16_545 ? Mg1 O1 2.0871(7) 4_455 ? C1 O1 1.2853(7) . ? C1 O1 1.2853(7) 11 ? C1 O1 1.2853(7) 12 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ca1 O1 180.00(3) 17_554 5_445 ? O1 Ca1 O1 92.39(2) 17_554 13 ? O1 Ca1 O1 87.61(2) 5_445 13 ? O1 Ca1 O1 87.61(2) 17_554 7_444 ? O1 Ca1 O1 92.39(2) 5_445 7_444 ? O1 Ca1 O1 180.00(3) 13 7_444 ? O1 Ca1 O1 87.61(2) 17_554 18_544 ? O1 Ca1 O1 92.39(2) 5_445 18_544 ? O1 Ca1 O1 92.39(2) 13 18_544 ? O1 Ca1 O1 87.61(2) 7_444 18_544 ? O1 Ca1 O1 92.39(2) 17_554 6_455 ? O1 Ca1 O1 87.61(2) 5_445 6_455 ? O1 Ca1 O1 87.61(2) 13 6_455 ? O1 Ca1 O1 92.39(2) 7_444 6_455 ? O1 Ca1 O1 180.00(3) 18_544 6_455 ? O1 Ca1 C1 101.51(2) 17_554 13 ? O1 Ca1 C1 78.49(2) 5_445 13 ? O1 Ca1 C1 22.02(2) 13 13 ? O1 Ca1 C1 157.98(2) 7_444 13 ? O1 Ca1 C1 72.97(2) 18_544 13 ? O1 Ca1 C1 107.03(2) 6_455 13 ? O1 Ca1 C1 78.49(2) 17_554 7_444 ? O1 Ca1 C1 101.51(2) 5_445 7_444 ? O1 Ca1 C1 157.98(2) 13 7_444 ? O1 Ca1 C1 22.02(2) 7_444 7_444 ? O1 Ca1 C1 107.03(2) 18_544 7_444 ? O1 Ca1 C1 72.97(2) 6_455 7_444 ? C1 Ca1 C1 180.00(4) 13 7_444 ? O1 Ca1 C1 157.98(2) 17_554 13_445 ? O1 Ca1 C1 22.02(2) 5_445 13_445 ? O1 Ca1 C1 107.03(2) 13 13_445 ? O1 Ca1 C1 72.97(2) 7_444 13_445 ? O1 Ca1 C1 101.51(2) 18_544 13_445 ? O1 Ca1 C1 78.49(2) 6_455 13_445 ? C1 Ca1 C1 100.32(3) 13 13_445 ? C1 Ca1 C1 79.68(3) 7_444 13_445 ? O1 Ca1 C1 22.02(2) 17_554 7_554 ? O1 Ca1 C1 157.98(2) 5_445 7_554 ? O1 Ca1 C1 72.97(2) 13 7_554 ? O1 Ca1 C1 107.03(2) 7_444 7_554 ? O1 Ca1 C1 78.49(2) 18_544 7_554 ? O1 Ca1 C1 101.51(2) 6_455 7_554 ? C1 Ca1 C1 79.68(3) 13 7_554 ? C1 Ca1 C1 100.32(3) 7_444 7_554 ? C1 Ca1 C1 180.00(4) 13_445 7_554 ? O1 Ca1 C1 107.03(2) 17_554 7_544 ? O1 Ca1 C1 72.97(2) 5_445 7_544 ? O1 Ca1 C1 101.51(2) 13 7_544 ? O1 Ca1 C1 78.49(2) 7_444 7_544 ? O1 Ca1 C1 22.02(2) 18_544 7_544 ? O1 Ca1 C1 157.98(2) 6_455 7_544 ? C1 Ca1 C1 79.68(3) 13 7_544 ? C1 Ca1 C1 100.32(3) 7_444 7_544 ? C1 Ca1 C1 79.68(3) 13_445 7_544 ? C1 Ca1 C1 100.32(3) 7_554 7_544 ? O1 Ca1 C1 72.97(2) 17_554 13_455 ? O1 Ca1 C1 107.03(2) 5_445 13_455 ? O1 Ca1 C1 78.49(2) 13 13_455 ? O1 Ca1 C1 101.51(2) 7_444 13_455 ? O1 Ca1 C1 157.98(2) 18_544 13_455 ? O1 Ca1 C1 22.02(2) 6_455 13_455 ? C1 Ca1 C1 100.32(3) 13 13_455 ? C1 Ca1 C1 79.68(3) 7_444 13_455 ? C1 Ca1 C1 100.32(3) 13_445 13_455 ? C1 Ca1 C1 79.68(3) 7_554 13_455 ? C1 Ca1 C1 180.00(4) 7_544 13_455 ? O1 Mg1 O1 180.0 14 8_445 ? O1 Mg1 O1 88.34(3) 14 15_445 ? O1 Mg1 O1 91.66(3) 8_445 15_445 ? O1 Mg1 O1 91.66(3) 14 9 ? O1 Mg1 O1 88.34(3) 8_445 9 ? O1 Mg1 O1 180.0 15_445 9 ? O1 Mg1 O1 91.66(3) 14 16_545 ? O1 Mg1 O1 88.34(3) 8_445 16_545 ? O1 Mg1 O1 91.66(3) 15_445 16_545 ? O1 Mg1 O1 88.34(3) 9 16_545 ? O1 Mg1 O1 88.34(3) 14 4_455 ? O1 Mg1 O1 91.66(3) 8_445 4_455 ? O1 Mg1 O1 88.34(3) 15_445 4_455 ? O1 Mg1 O1 91.66(3) 9 4_455 ? O1 Mg1 O1 180.00(3) 16_545 4_455 ? O1 Mg1 Ca1 122.278(19) 14 4_445 ? O1 Mg1 Ca1 57.722(19) 8_445 4_445 ? O1 Mg1 Ca1 81.918(18) 15_445 4_445 ? O1 Mg1 Ca1 98.082(18) 9 4_445 ? O1 Mg1 Ca1 32.719(18) 16_545 4_445 ? O1 Mg1 Ca1 147.281(18) 4_455 4_445 ? O1 Mg1 Ca1 57.722(19) 14 7 ? O1 Mg1 Ca1 122.278(19) 8_445 7 ? O1 Mg1 Ca1 98.082(18) 15_445 7 ? O1 Mg1 Ca1 81.918(18) 9 7 ? O1 Mg1 Ca1 147.281(18) 16_545 7 ? O1 Mg1 Ca1 32.719(18) 4_455 7 ? Ca1 Mg1 Ca1 180.0 4_445 7 ? O1 Mg1 Ca1 81.918(18) 14 4 ? O1 Mg1 Ca1 98.082(18) 8_445 4 ? O1 Mg1 Ca1 147.282(18) 15_445 4 ? O1 Mg1 Ca1 32.718(18) 9 4 ? O1 Mg1 Ca1 57.723(19) 16_545 4 ? O1 Mg1 Ca1 122.28(2) 4_455 4 ? Ca1 Mg1 Ca1 77.260(2) 4_445 4 ? Ca1 Mg1 Ca1 102.740(2) 7 4 ? O1 Mg1 Ca1 98.082(18) 14 7_445 ? O1 Mg1 Ca1 81.918(18) 8_445 7_445 ? O1 Mg1 Ca1 32.718(18) 15_445 7_445 ? O1 Mg1 Ca1 147.282(18) 9 7_445 ? O1 Mg1 Ca1 122.277(19) 16_545 7_445 ? O1 Mg1 Ca1 57.723(19) 4_455 7_445 ? Ca1 Mg1 Ca1 102.740(2) 4_445 7_445 ? Ca1 Mg1 Ca1 77.260(1) 7 7_445 ? Ca1 Mg1 Ca1 180.0 4 7_445 ? O1 Mg1 Ca1 147.281(18) 14 4_455 ? O1 Mg1 Ca1 32.719(18) 8_445 4_455 ? O1 Mg1 Ca1 122.277(19) 15_445 4_455 ? O1 Mg1 Ca1 57.723(19) 9 4_455 ? O1 Mg1 Ca1 98.083(18) 16_545 4_455 ? O1 Mg1 Ca1 81.917(18) 4_455 4_455 ? Ca1 Mg1 Ca1 77.260(2) 4_445 4_455 ? Ca1 Mg1 Ca1 102.740(2) 7 4_455 ? Ca1 Mg1 Ca1 77.260(2) 4 4_455 ? Ca1 Mg1 Ca1 102.740(2) 7_445 4_455 ? O1 Mg1 Ca1 32.719(18) 14 7_545 ? O1 Mg1 Ca1 147.281(18) 8_445 7_545 ? O1 Mg1 Ca1 57.723(19) 15_445 7_545 ? O1 Mg1 Ca1 122.277(19) 9 7_545 ? O1 Mg1 Ca1 81.917(18) 16_545 7_545 ? O1 Mg1 Ca1 98.083(18) 4_455 7_545 ? Ca1 Mg1 Ca1 102.740(2) 4_445 7_545 ? Ca1 Mg1 Ca1 77.260(2) 7 7_545 ? Ca1 Mg1 Ca1 102.740(2) 4 7_545 ? Ca1 Mg1 Ca1 77.260(1) 7_445 7_545 ? Ca1 Mg1 Ca1 180.0 4_455 7_545 ? O1 C1 O1 119.980(4) . 11 ? O1 C1 O1 119.980(4) . 12 ? O1 C1 O1 119.980(4) 11 12 ? O1 C1 Ca1 43.97(4) . 4 ? O1 C1 Ca1 143.71(8) 11 4 ? O1 C1 Ca1 83.92(4) 12 4 ? O1 C1 Ca1 83.92(4) . 4_445 ? O1 C1 Ca1 43.97(4) 11 4_445 ? O1 C1 Ca1 143.71(8) 12 4_445 ? Ca1 C1 Ca1 100.32(3) 4 4_445 ? O1 C1 Ca1 143.71(8) . 4_455 ? O1 C1 Ca1 83.92(4) 11 4_455 ? O1 C1 Ca1 43.97(4) 12 4_455 ? Ca1 C1 Ca1 100.32(3) 4 4_455 ? Ca1 C1 Ca1 100.32(3) 4_445 4_455 ? C1 O1 Mg1 126.53(7) . 7_544 ? C1 O1 Ca1 114.02(6) . 4 ? Mg1 O1 Ca1 118.99(3) 7_544 4 ? _refine_diff_density_max 0.243 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.086 _shelx_res_file ; TITL CD3 shelx.res created by SHELXL-2017/1 at 14:02:53 on 15-Jan-2018 CELL 0.71073 4.8094 4.8094 16.0183 90.000 90.000 120.000 ZERR 3.00 0.0001 0.0001 0.0005 0.000 0.000 0.000 LATT 3 SYMM + X - Y, + X, - Z SYMM + Y, - X + Y, - Z SFAC C Ca Mg O Co Fe UNIT 6 3 3 18 1 1 L.S. 10 FMAP 2 PLAN 10 ACTA BOND $H TEMP 22.00 EXYZ MG1 CO1 EADP MG1 CO1 TWIN 1 0 0 -1 -1 0 0 0 -1 REM SUMP 1.0 0.0001 1.0 3 1.0 5 WGHT 0.031000 0.248100 BASF 0.02479 FVAR 0.25102 0.87284 CA1 2 10.000000 10.000000 10.000000 10.16660 0.01064 0.01064 = 0.01017 0.00000 0.00000 0.00532 MG1 3 10.000000 10.000000 10.500000 20.16660 0.00809 0.00809 = 0.01024 0.00000 0.00000 0.00404 CO1 5 10.000000 10.000000 10.500000 -20.16660 0.00809 0.00809 = 0.01024 0.00000 0.00000 0.00404 C1 1 10.000000 10.000000 0.242905 10.33333 0.00935 0.00935 = 0.00807 0.00000 0.00000 0.00467 O1 4 0.248227 -0.034605 0.244040 11.00000 0.01034 0.01358 = 0.01563 -0.00350 -0.00235 0.00753 HKLF 4 REM CD3 REM R1 = 0.0175 for 244 Fo > 4sig(Fo) and 0.0179 for all 251 data REM 19 parameters refined using 0 restraints END WGHT 0.0322 0.1987 REM Highest difference peak 0.243, deepest hole -0.294, 1-sigma level 0.086 Q1 1 0.0115 0.1299 0.2310 11.00000 0.05 0.24 Q2 1 0.2634 -0.0380 0.2864 11.00000 0.05 0.22 Q3 1 0.2293 -0.1638 0.2334 11.00000 0.05 0.21 Q4 1 0.3516 0.0949 0.2693 11.00000 0.05 0.21 Q5 1 0.0687 0.1205 0.0380 11.00000 0.05 0.16 Q6 1 0.1254 0.0257 0.4551 11.00000 0.05 0.15 Q7 1 0.0203 0.1412 0.0864 11.00000 0.05 0.14 Q8 1 0.0000 0.0000 0.4057 10.33333 0.05 0.12 Q9 1 0.5279 0.2749 0.2067 11.00000 0.05 0.12 Q10 1 0.3740 0.3179 0.2765 11.00000 0.05 0.11 ; _shelx_res_checksum 15379 _shelx_hkl_file ; 1 -2 0 173.97 2.12 1 -2 0 177.95 1.89 1 1 0 176.02 2.13 2 -1 0 176.10 2.13 3 0 0 484.56 5.73 0 -3 0 474.76 5.69 3 -3 0 477.10 5.71 2 -4 0 127.76 1.64 2 2 0 126.91 1.66 4 -2 0 130.32 1.68 -2 4 0 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