Tetrakis(trimethylphenylammonium)octa-μ-bromo-dibromohexacuprate(I)
Hu, Guozhi; Holt, Elizabeth M.; Acta Crystallographica Section C 50 (1994) 1890–1892; doi:10.1107/S0108270194008450

data_2010270
_publ_section_title
;
 Tetrakis(trimethylphenylammonium)octa-\m-bromo-dibromohexacuprate(I)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1890
_journal_page_last               1892
_journal_paper_doi               10.1107/S0108270194008450
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[N(C H3 )3 (C6 H5 )]2 [Cu3 Br5 ]'
_chemical_formula_structural     '[N(C H3 )3 (C6 H5 )]2 [Cu3 Br5 ]'
_chemical_formula_sum            'C18 H28 Br5 Cu3 N2'
_chemical_formula_weight         862.59
_chemical_name_systematic
;
 tetra(phenyl trimethylammonium) decabromohexacuprate(I)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.477(2)
_cell_length_b                   21.712(4)
_cell_length_c                   12.683(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.634
_cell_measurement_theta_min      6.79
_cell_volume                     2601.9(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 4-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.1756
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3157
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.009
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.116
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.656
_refine_ls_extinction_coef       0.0000(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   0.736
_refine_ls_goodness_of_fit_obs   0.939
_refine_ls_hydrogen_treatment
'H-atom positions refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2086
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      0.745
_refine_ls_restrained_S_obs      0.921
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_obs          0.0582
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0947P)^2^ + 0.0000P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1680
_refine_ls_wR_factor_obs         0.1335
_reflns_number_observed          1019
_reflns_number_total             2381
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cr1121.cif
_cod_data_source_block           holt_compound_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010270