data_shelx 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             claringbullite 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'CU4 O6 H6 CL1 F1' 
_chemical_formula_weight          410.61 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'H'  'H'   0.0000   0.0000 
 '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' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'   0.3201   1.2651 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-x, -y, z+1/2' 
 'y, -x+y, z+1/2' 
 'x-y, x, z+1/2' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 '-y, -x, -z+1/2' 
 '-x+y, y, -z+1/2' 
 'x, x-y, -z+1/2' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 'x, y, -z-1/2' 
 '-y, x-y, -z-1/2' 
 '-x+y, -x, -z-1/2' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 'y, x, z-1/2' 
 'x-y, -y, z-1/2' 
 '-x, -x+y, z-1/2' 
 
_cell_length_a                    6.66983(13) 
_cell_length_b                    6.66983(13) 
_cell_length_c                    9.1780(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      353.594(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     2573
_cell_measurement_theta_min     2.2145
_cell_measurement_theta_max     31.9659
 
_exptl_crystal_description        'subhedral tabular crystal'
_exptl_crystal_colour             'dark blue'
_exptl_crystal_size_max           0.220 
_exptl_crystal_size_mid           0.175 
_exptl_crystal_size_min           0.065
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.857 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              392 
_exptl_absorpt_coefficient_mu     12.245 
_exptl_absorpt_correction_T_min   0.40218
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details    ? 
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
; 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Xcalibur EOS detector Agilent Technologies'
_diffrn_measurement_method        '1K CCD-based area detector'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  120 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6946 
_diffrn_reflns_av_R_equivalents   0.0500 
_diffrn_reflns_av_sigmaI/netI     0.0149 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          3.53 
_diffrn_reflns_theta_max          32.04 
_reflns_number_total              263 
_reflns_number_gt                 248 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_cell_refinement        'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_data_reduction         'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'Crystalmaker'
_computing_publication_material   ?
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.1978P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.314(11) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          263 
_refine_ls_number_parameters      23 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0186 
_refine_ls_R_factor_gt            0.0171 
_refine_ls_wR_factor_ref          0.0503 
_refine_ls_wR_factor_gt           0.0494 
_refine_ls_goodness_of_fit_ref    1.189 
_refine_ls_restrained_S_all       1.189 
_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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cu1 Cu 0.37123(8) 0.74245(15) 0.2500 0.0113(3) Uani 0.33 4 d SP . . 
Cu2 Cu 0.5000 0.0000 0.0000 0.0150(2) Uani 1 4 d S . . 
Cl Cl 0.3333 0.6667 0.7500 0.0237(3) Uani 1 12 d S . . 
F F 0.0000 0.0000 0.2500 0.0203(7) Uani 1 12 d S . . 
O O 0.20205(11) 0.4041(2) 0.09135(14) 0.0118(3) Uani 1 2 d S . . 
H H 0.140(3) 0.281(6) 0.128(3) 0.034(9) Uiso 1 2 d S . . 
 
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 
Cu1 0.0104(3) 0.0165(4) 0.0089(4) 0.000 0.000 0.0083(2) 
Cu2 0.0103(2) 0.0102(2) 0.0246(3) 0.00543(11) 0.00271(6) 0.00509(12) 
Cl 0.0270(4) 0.0270(4) 0.0171(6) 0.000 0.000 0.0135(2) 
F 0.0163(9) 0.0163(9) 0.0284(18) 0.000 0.000 0.0081(5) 
O 0.0102(4) 0.0105(6) 0.0148(6) 0.0019(5) 0.0010(2) 0.0053(3) 
 
_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 
Cu1 Cu1 0.7582(15) 2_665 ? 
Cu1 Cu1 0.7582(15) 3_565 ? 
Cu1 O 1.9870(13) 3_565 ? 
Cu1 O 1.9870(13) 18_566 ? 
Cu1 O 1.9870(13) 17_666 ? 
Cu1 O 1.9870(13) 2_665 ? 
Cu1 O 2.4372(15) . ? 
Cu1 O 2.4372(15) 16_556 ? 
Cu1 Cu2 2.7346(5) 4_665 ? 
Cu1 Cu2 2.7346(5) 1_565 ? 
Cu2 O 1.9468(7) 3 ? 
Cu2 O 1.9468(7) 15_655 ? 
Cu2 O 1.9468(7) 14 ? 
Cu2 O 1.9468(7) 2_655 ? 
Cu2 Cu1 2.7346(5) 13_665 ? 
Cu2 Cu1 2.7346(5) 1_545 ? 
O Cu2 1.9468(7) 2 ? 
O Cu2 1.9468(7) 3_665 ? 
O Cu1 1.9870(13) 2_665 ? 
O Cu1 1.9870(13) 3_565 ? 
 
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 
Cu1 Cu1 Cu1 60.0 2_665 3_565 ? 
Cu1 Cu1 O 79.00(2) 2_665 3_565 ? 
Cu1 Cu1 O 118.05(4) 3_565 3_565 ? 
Cu1 Cu1 O 79.00(2) 2_665 18_566 ? 
Cu1 Cu1 O 118.05(4) 3_565 18_566 ? 
O Cu1 O 94.24(8) 3_565 18_566 ? 
Cu1 Cu1 O 118.05(4) 2_665 17_666 ? 
Cu1 Cu1 O 79.00(2) 3_565 17_666 ? 
O Cu1 O 161.43(6) 3_565 17_666 ? 
O Cu1 O 82.76(7) 18_566 17_666 ? 
Cu1 Cu1 O 118.05(4) 2_665 2_665 ? 
Cu1 Cu1 O 79.00(2) 3_565 2_665 ? 
O Cu1 O 82.76(7) 3_565 2_665 ? 
O Cu1 O 161.43(6) 18_566 2_665 ? 
O Cu1 O 94.24(8) 17_666 2_665 ? 
Cu1 Cu1 O 46.01(2) 2_665 . ? 
Cu1 Cu1 O 46.01(2) 3_565 . ? 
O Cu1 O 72.03(5) 3_565 . ? 
O Cu1 O 124.55(4) 18_566 . ? 
O Cu1 O 124.55(4) 17_666 . ? 
O Cu1 O 72.03(5) 2_665 . ? 
Cu1 Cu1 O 46.01(2) 2_665 16_556 ? 
Cu1 Cu1 O 46.01(2) 3_565 16_556 ? 
O Cu1 O 124.55(4) 3_565 16_556 ? 
O Cu1 O 72.03(5) 18_566 16_556 ? 
O Cu1 O 72.04(5) 17_666 16_556 ? 
O Cu1 O 124.55(4) 2_665 16_556 ? 
O Cu1 O 73.37(7) . 16_556 ? 
Cu1 Cu1 Cu2 118.108(13) 2_665 4_665 ? 
Cu1 Cu1 Cu2 118.108(13) 3_565 4_665 ? 
O Cu1 Cu2 121.81(5) 3_565 4_665 ? 
O Cu1 Cu2 45.36(2) 18_566 4_665 ? 
O Cu1 Cu2 45.36(2) 17_666 4_665 ? 
O Cu1 Cu2 121.81(5) 2_665 4_665 ? 
O Cu1 Cu2 159.64(4) . 4_665 ? 
O Cu1 Cu2 86.27(3) 16_556 4_665 ? 
Cu1 Cu1 Cu2 118.108(13) 2_665 1_565 ? 
Cu1 Cu1 Cu2 118.108(13) 3_565 1_565 ? 
O Cu1 Cu2 45.36(2) 3_565 1_565 ? 
O Cu1 Cu2 121.81(5) 18_566 1_565 ? 
O Cu1 Cu2 121.81(5) 17_666 1_565 ? 
O Cu1 Cu2 45.36(2) 2_665 1_565 ? 
O Cu1 Cu2 86.27(3) . 1_565 ? 
O Cu1 Cu2 159.64(4) 16_556 1_565 ? 
Cu2 Cu1 Cu2 114.08(3) 4_665 1_565 ? 
O Cu2 O 180.00(8) 3 15_655 ? 
O Cu2 O 95.14(8) 3 14 ? 
O Cu2 O 84.86(8) 15_655 14 ? 
O Cu2 O 84.86(8) 3 2_655 ? 
O Cu2 O 95.14(8) 15_655 2_655 ? 
O Cu2 O 180.00(7) 14 2_655 ? 
O Cu2 Cu1 133.43(4) 3 13_665 ? 
O Cu2 Cu1 46.57(4) 15_655 13_665 ? 
O Cu2 Cu1 46.57(4) 14 13_665 ? 
O Cu2 Cu1 133.43(4) 2_655 13_665 ? 
O Cu2 Cu1 46.57(4) 3 1_545 ? 
O Cu2 Cu1 133.43(4) 15_655 1_545 ? 
O Cu2 Cu1 133.43(4) 14 1_545 ? 
O Cu2 Cu1 46.57(4) 2_655 1_545 ? 
Cu1 Cu2 Cu1 180.00(6) 13_665 1_545 ? 
Cu2 O Cu2 117.85(7) 2 3_665 ? 
Cu2 O Cu1 88.07(4) 2 2_665 ? 
Cu2 O Cu1 107.05(6) 3_665 2_665 ? 
Cu2 O Cu1 107.05(6) 2 3_565 ? 
Cu2 O Cu1 88.07(4) 3_665 3_565 ? 
Cu1 O Cu1 22.00(5) 2_665 3_565 ? 
Cu2 O Cu1 91.67(4) 2 . ? 
Cu2 O Cu1 91.67(4) 3_665 . ? 
Cu1 O Cu1 15.94(3) 2_665 . ? 
Cu1 O Cu1 15.94(3) 3_565 . ? 
 
_diffrn_measured_fraction_theta_max    0.985 
_diffrn_reflns_theta_full              32.04 
_diffrn_measured_fraction_theta_full   0.985 
_refine_diff_density_max    0.556 
_refine_diff_density_min   -0.356 
_refine_diff_density_rms    0.117