Structural Diversity in Copper−Sulfur Chemistry: Synthesis of Novel Cu/S Clusters through Metathesis Reactions
York, John T.; Bar-Nahum, Itsik; Tolman, William B.; Inorganic Chemistry 46 (2007) 8105–8107; doi:10.1021/ic700760p

data_4333346
_publ_section_title
;
 Structural Diversity in Copper&#x2212;Sulfur Chemistry:&#x00A0; Synthesis
 of Novel Cu/S Clusters through Metathesis Reactions
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8105
_journal_page_last               8107
_journal_paper_doi               10.1021/ic700760p
_journal_volume                  46
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C40 H88 Cl2 Cu4 N8 S4, 2(F6 Sb), 3(C H2 Cl2)'
_chemical_formula_sum            'C43 H94 Cl8 Cu4 F12 N8 S4 Sb2'
_chemical_formula_weight         1860.76
_chemical_name_common            06193m
_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                 92.307(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7073(13)
_cell_length_b                   21.205(3)
_cell_length_c                   19.464(3)
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.53
_cell_volume                     3590.9(9)
_computing_cell_refinement       'Saint, Bruker'
_computing_data_collection       'Smart, Bruker'
_computing_data_reduction        'Saint, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30990
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.5869
_exptl_absorpt_correction_T_min  0.4889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
'Flack H D (1983), 6077 Friedel Pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         12619
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+34.6277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                9820
_reflns_number_total             12619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700760psup1.cif
_cod_data_source_block           06193m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3590.8(9)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4333346