data_t 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Cl3 Cu K' 
_chemical_formula_weight          208.99 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'K'  'K'   0.2009   0.2494 
 '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' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    4.02805(16) 
_cell_length_b                    13.7906(5) 
_cell_length_c                    8.7335(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.137(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      481.38(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.884 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              396 
_exptl_absorpt_coefficient_mu     6.867 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6927 
_diffrn_reflns_av_R_equivalents   0.0733 
_diffrn_reflns_av_sigmaI/netI     0.0439 
_diffrn_reflns_limit_h_min        -5 
_diffrn_reflns_limit_h_max        5 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          2.78 
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              976 
_reflns_number_gt                 874 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_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^)+(0.0178P)^2^+0.6474P] 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        0.0024(10) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          976 
_refine_ls_number_parameters      52 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0660 
_refine_ls_R_factor_gt            0.0545 
_refine_ls_wR_factor_ref          0.0797 
_refine_ls_wR_factor_gt           0.0767 
_refine_ls_goodness_of_fit_ref    1.349 
_refine_ls_restrained_S_all       1.349 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cu Cu 0.24055(19) 0.04990(6) 0.15765(8) 0.0200(3) Uani 1 1 d . . . 
K K 0.2178(3) -0.17062(10) 0.44269(17) 0.0268(4) Uani 1 1 d . . . 
Cl1 Cl 0.2738(4) 0.19899(11) 0.26298(18) 0.0245(4) Uani 1 1 d . . . 
Cl2 Cl 0.6794(4) -0.00779(11) 0.32167(17) 0.0211(4) Uani 1 1 d . . . 
Cl3 Cl -0.1806(4) 0.09868(11) -0.03440(17) 0.0214(4) 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 
Cu 0.0245(4) 0.0140(4) 0.0195(4) -0.0028(3) -0.0053(3) 0.0034(3) 
K 0.0253(8) 0.0216(8) 0.0317(8) 0.0004(6) -0.0037(6) -0.0023(6) 
Cl1 0.0274(9) 0.0163(8) 0.0275(9) -0.0045(7) -0.0063(7) 0.0030(7) 
Cl2 0.0222(8) 0.0197(8) 0.0204(8) 0.0006(6) -0.0014(6) 0.0036(7) 
Cl3 0.0282(8) 0.0145(8) 0.0197(8) -0.0014(6) -0.0037(6) 0.0040(7) 
 
_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 
Cu Cl1 2.2497(17) . ? 
Cu Cl2 2.2762(16) . ? 
Cu Cl3 2.3133(16) 3 ? 
Cu Cl3 2.3316(16) . ? 
Cu K 3.9384(16) . ? 
K Cl1 3.082(2) 2_545 ? 
K Cl1 3.106(2) 3_656 ? 
K Cl2 3.179(2) . ? 
K Cl2 3.201(2) 3_656 ? 
K Cl2 3.208(2) 1_455 ? 
K Cl3 3.289(2) 2_545 ? 
K Cl1 3.401(2) 2_645 ? 
K Cl1 3.456(2) 3_556 ? 
K Cl3 3.686(2) 3 ? 
K K 4.02805(15) 1_655 ? 
K K 4.02805(16) 1_455 ? 
Cl1 K 3.082(2) 2 ? 
Cl1 K 3.106(2) 3_656 ? 
Cl1 K 3.401(2) 2_655 ? 
Cl1 K 3.456(2) 3_556 ? 
Cl2 K 3.201(2) 3_656 ? 
Cl2 K 3.208(2) 1_655 ? 
Cl3 Cu 2.3133(16) 3 ? 
Cl3 K 3.289(2) 2 ? 
Cl3 K 3.686(2) 3 ? 
 
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 
Cl1 Cu Cl2 93.44(6) . . ? 
Cl1 Cu Cl3 175.80(7) . 3 ? 
Cl2 Cu Cl3 90.64(6) . 3 ? 
Cl1 Cu Cl3 91.80(6) . . ? 
Cl2 Cu Cl3 172.90(6) . . ? 
Cl3 Cu Cl3 84.05(6) 3 . ? 
Cl1 Cu K 116.88(5) . . ? 
Cl2 Cu K 53.81(5) . . ? 
Cl3 Cu K 66.47(5) 3 . ? 
Cl3 Cu K 127.27(5) . . ? 
Cl1 K Cl1 135.95(5) 2_545 3_656 ? 
Cl1 K Cl2 125.34(6) 2_545 . ? 
Cl1 K Cl2 90.65(5) 3_656 . ? 
Cl1 K Cl2 147.73(6) 2_545 3_656 ? 
Cl1 K Cl2 62.97(5) 3_656 3_656 ? 
Cl2 K Cl2 68.69(5) . 3_656 ? 
Cl1 K Cl2 81.79(5) 2_545 1_455 ? 
Cl1 K Cl2 135.24(6) 3_656 1_455 ? 
Cl2 K Cl2 78.19(5) . 1_455 ? 
Cl2 K Cl2 72.66(5) 3_656 1_455 ? 
Cl1 K Cl3 62.10(5) 2_545 2_545 ? 
Cl1 K Cl3 73.85(5) 3_656 2_545 ? 
Cl2 K Cl3 144.15(6) . 2_545 ? 
Cl2 K Cl3 126.38(6) 3_656 2_545 ? 
Cl2 K Cl3 135.06(6) 1_455 2_545 ? 
Cl1 K Cl1 76.65(5) 2_545 2_645 ? 
Cl1 K Cl1 89.55(5) 3_656 2_645 ? 
Cl2 K Cl1 77.43(5) . 2_645 ? 
Cl2 K Cl1 135.04(6) 3_656 2_645 ? 
Cl2 K Cl1 128.52(6) 1_455 2_645 ? 
Cl3 K Cl1 70.48(5) 2_545 2_645 ? 
Cl1 K Cl1 88.94(5) 2_545 3_556 ? 
Cl1 K Cl1 75.52(5) 3_656 3_556 ? 
Cl2 K Cl1 137.74(6) . 3_556 ? 
Cl2 K Cl1 69.46(5) 3_656 3_556 ? 
Cl2 K Cl1 84.14(5) 1_455 3_556 ? 
Cl3 K Cl1 70.23(5) 2_545 3_556 ? 
Cl1 K Cl1 140.46(5) 2_645 3_556 ? 
Cl1 K Cl3 69.34(5) 2_545 3 ? 
Cl1 K Cl3 141.07(6) 3_656 3 ? 
Cl2 K Cl3 56.18(4) . 3 ? 
Cl2 K Cl3 113.67(5) 3_656 3 ? 
Cl2 K Cl3 63.15(4) 1_455 3 ? 
Cl3 K Cl3 119.89(5) 2_545 3 ? 
Cl1 K Cl3 65.56(4) 2_645 3 ? 
Cl1 K Cl3 142.34(5) 3_556 3 ? 
Cl1 K Cu 98.38(5) 2_545 . ? 
Cl1 K Cu 123.76(5) 3_656 . ? 
Cl2 K Cu 35.30(3) . . ? 
Cl2 K Cu 78.55(4) 3_656 . ? 
Cl2 K Cu 47.09(3) 1_455 . ? 
Cl3 K Cu 155.00(5) 2_545 . ? 
Cl1 K Cu 90.66(4) 2_645 . ? 
Cl1 K Cu 128.17(5) 3_556 . ? 
Cl3 K Cu 35.13(3) 3 . ? 
Cl1 K K 124.76(4) 2_545 1_655 ? 
Cl1 K K 56.18(4) 3_656 1_655 ? 
Cl2 K K 51.23(4) . 1_655 ? 
Cl2 K K 87.17(4) 3_656 1_655 ? 
Cl2 K K 129.42(4) 1_455 1_655 ? 
Cl3 K K 94.35(4) 2_545 1_655 ? 
Cl1 K K 48.11(3) 2_645 1_655 ? 
Cl1 K K 131.71(3) 3_556 1_655 ? 
Cl3 K K 85.44(3) 3 1_655 ? 
Cu K K 84.16(2) . 1_655 ? 
Cl1 K K 55.24(4) 2_545 1_455 ? 
Cl1 K K 123.82(4) 3_656 1_455 ? 
Cl2 K K 128.77(4) . 1_455 ? 
Cl2 K K 92.83(4) 3_656 1_455 ? 
Cl2 K K 50.58(4) 1_455 1_455 ? 
Cl3 K K 85.65(4) 2_545 1_455 ? 
Cl1 K K 131.89(3) 2_645 1_455 ? 
Cl1 K K 48.29(3) 3_556 1_455 ? 
Cl3 K K 94.56(3) 3 1_455 ? 
Cu K K 95.84(2) . 1_455 ? 
K K K 180.0 1_655 1_455 ? 
Cu Cl1 K 107.08(6) . 2 ? 
Cu Cl1 K 102.88(6) . 3_656 ? 
K Cl1 K 149.97(6) 2 3_656 ? 
Cu Cl1 K 106.04(6) . 2_655 ? 
K Cl1 K 76.65(5) 2 2_655 ? 
K Cl1 K 97.20(6) 3_656 2_655 ? 
Cu Cl1 K 100.96(6) . 3_556 ? 
K Cl1 K 96.52(6) 2 3_556 ? 
K Cl1 K 75.52(5) 3_656 3_556 ? 
K Cl1 K 152.98(5) 2_655 3_556 ? 
Cu Cl2 K 90.89(6) . . ? 
Cu Cl2 K 99.45(6) . 3_656 ? 
K Cl2 K 111.31(5) . 3_656 ? 
Cu Cl2 K 153.17(7) . 1_655 ? 
K Cl2 K 78.19(5) . 1_655 ? 
K Cl2 K 107.34(5) 3_656 1_655 ? 
Cu Cl3 Cu 95.95(6) 3 . ? 
Cu Cl3 K 164.79(7) 3 2 ? 
Cu Cl3 K 98.92(6) . 2 ? 
Cu Cl3 K 78.40(5) 3 3 ? 
Cu Cl3 K 135.40(6) . 3 ? 
K Cl3 K 88.72(4) 2 3 ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              26.37 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.590 
_refine_diff_density_min   -0.664 
_refine_diff_density_rms    0.139