Adamantane-like Cluster Complexes of Mixed-Valent Copper-Copper and Nickel-Copper Thiolates
Matthew L. Miller; Said A. Ibrahim; Melissa L. Golden; Marcetta Y. Darensbourg; Inorganic Chemistry 42 (2003) 2999–3007; doi:10.1021/ic0262684

data_4313568
_publ_section_title
;
 Adamantane-like Cluster Complexes of Mixed-Valent Copper-Copper and
 Nickel-Copper Thiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2999
_journal_page_last               3007
_journal_paper_doi               10.1021/ic0262684
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C31 H56 Cl4 Cu6 N4.5 O0.5 S4'
_chemical_formula_weight         1151.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.754(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.516(2)
_cell_length_b                   19.117(4)
_cell_length_c                   21.765(4)
_cell_measurement_temperature    110(2)
_cell_volume                     4735.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1378
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21548
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.076
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2334
_refine_diff_density_max         1.751
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         11690
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          1.784
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                8428
_reflns_number_total             11690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262684si20021213_120438_1.cif
_cod_data_source_block           mm26m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4736.0(16)
_cod_original_formula_sum        'C31 H56 Cl4 Cu6 N4.50 O0.50 S4'
_cod_database_code               4313568