Self-assembling copper(I) clusters involving electron-deficient, quadruply bridging thiolate ligands
Prichard, Robin G.; Parish, R. V.; Salehi, Zahra; Journal of the Chemical Society, Dalton Transactions  (1999) 243–; doi:10.1039/a808125e

data_7027151
_publ_section_title
;
 Self-assembling copper(I) clusters involving electron-deficient,
 quadruply bridging thiolate ligands
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              243
_journal_paper_doi               10.1039/a808125e
_journal_year                    1999
_chemical_formula_sum            'C12 H42 Br13 Cu13 N6 O2 S6'
_chemical_formula_weight         2359.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.074(4)
_cell_length_b                   11.955(2)
_cell_length_c                   21.039(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5023.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.481
_diffrn_measured_fraction_theta_max 0.481
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4263
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    15.995
_exptl_absorpt_correction_T_max  0.1977
_exptl_absorpt_correction_T_min  0.0864
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.911
_refine_diff_density_min         -2.040
_refine_diff_density_rms         0.424
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.276
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      2.272
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.849
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                3386
_reflns_number_total             4263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            808125Esup1.cif
_cod_data_source_block           za66b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5023.7(16)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7027151