The [Cu8Br15]6- Ion, A Crystal-Stabilized High-Symmetry Mixed-Valence Copper Complex with a Linear Halogen Bridge
Graham A. Bowmaker; Peter D. W. Boyd; Clifton E. F. Rickard; Marcia L. Scudder; Ian G. Dance; Inorganic Chemistry 38 (1999) 5476–5477; doi:10.1021/ic990754i

data_4322436
_publ_section_title
;
 The [Cu8Br15]6- Ion, A Crystal-Stabilized High-Symmetry Mixed-Valence
 Copper Complex with a Linear Halogen Bridge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5476
_journal_page_last               5477
_journal_paper_doi               10.1021/ic990754i
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C114 H108 Br15 Cu8 P6'
_chemical_formula_weight         3370.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0997(2)
_cell_length_b                   23.0997(2)
_cell_length_c                   23.0997(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    203(2)
_cell_volume                     12325.91(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            73235
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    6.337
_exptl_absorpt_correction_T_max  0.3235
_exptl_absorpt_correction_T_min  0.2088
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6556
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.897
_refine_diff_density_min         -3.652
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1378P)^2^+92.9380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2304
_reflns_number_gt                3031
_reflns_number_total             3624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990754i.cif
_cod_data_source_block           gab9810
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1378P)^2^+92.9380P] 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^)+(0.1378P)^2^+92.9380P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2022-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         842.70
_cod_original_formula_units_Z            16
_cod_original_formula_sum        'C28.50 H27 Br3.75 Cu2 P1.50'
_cod_database_code               4322436