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_4313570
_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            'C34 H65 Cl3 Cu5 N7 S4'
_chemical_formula_weight         1124.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.886(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.800(2)
_cell_length_b                   39.376(7)
_cell_length_c                   11.773(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4645.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20732
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.637
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                4324
_reflns_number_total             6683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262684si20021213_120438_3.cif
_cod_data_source_block           mm15m
_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_database_code               4313570