Novel heterometallic Cd/Cu complexes prepared using zerovalent copper: control of the nuclearity and structural diversity by halide counterions
Vinogradova, Elena A.; Vassilyeva, Olga Yu.; Kokozay, Volodymyr N.; Skelton, Brian W.; Bjernemose, Jens K.; Raithby, Paul R.; Journal of the Chemical Society, Dalton Transactions  (2002) 4248–; doi:10.1039/b205917g

data_7011925
_publ_section_title
;
 Novel heterometallic Cd/Cu complexes prepared using zerovalent copper:
 control of the nuclearity and structural diversity by halide
 counterions
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4248
_journal_paper_doi               10.1039/b205917g
_journal_year                    2002
_chemical_formula_sum            'C20 H52 Br6 Cd2 Cu3 N4 O6 S2'
_chemical_formula_weight         1403.67
_chemical_name_systematic
;
COMPLEX 2
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             01-08-22
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 118.1070(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   31.395(2)
_cell_length_b                   8.0019(6)
_cell_length_c                   18.7480(10)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      2.4
_cell_volume                     4154.4(5)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .065
_diffrn_reflns_av_sigmaI/netI    .081
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30649
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.425
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.265
_refine_ls_goodness_of_fit_all   1.00
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .04
_refine_ls_wR_factor_ref         .037
_reflns_d_resolution_high        .733
_reflns_d_resolution_low         13.808
_reflns_Friedel_coverage         0
_reflns_limit_h_max              42
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -25
_reflns_number_gt                4002
_reflns_number_total             5514
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b205917g.txt
_cod_data_source_block           lv579
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_database_code               7011925