A Mixed (Arenethiolato)copper(I)/Copper Bromide Aggregate: X-ray Structure of Octanuclear [Cu8{SC6H3(CH2NMe2)2-2,6}3Br5]
Maurits D. Janssen; Anthony L. Spek; David M. Grove; Gerard van Koten; Inorganic Chemistry 35 (1996) 4078–4081; doi:10.1021/ic9515315

data_4323848
_publ_section_title
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 A Mixed (Arenethiolato)copper(I)/Copper Bromide Aggregate: X-ray
 Structure of Octanuclear [Cu8{SC6H3(CH2NMe2)2-2,6}3Br5]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4078
_journal_page_last               4081
_journal_paper_doi               10.1021/ic9515315
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C37 H59 Br5 Cl2 Cu8 N6 S3'
_chemical_formula_weight         1662.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.5238(15)
_cell_length_b                   16.2318(15)
_cell_length_c                   12.421(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5347.6(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16464
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    7.104
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_F_000             3248
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         4933
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.000
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1281
_refine_ls_wR_factor_obs         0.1108
_reflns_number_observed          3469
_reflns_number_total             4938
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9515315.cif
_cod_data_source_block           s939b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0622P)^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^)+( 0.0622P)^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        5347.5(19)
_cod_database_code               4323848