Bis[2,6-bis(2-methoxyphenyl)pyridinium] di-μ-bromido-bis[dibromidocuprate(II)]
Sangtrirutnugul, Preeyanuch; Haesuwannakij, Setsiri; Sooksimuang, Thanasat; Prabpai, Samran; Kongsaeree, Palangpon; Acta Crystallographica Section E 67 (2011) m299–m300; doi:10.1107/S1600536811003588

data_2229534
_publ_section_title
;
 Bis[2,6-bis(2-methoxyphenyl)pyridinium]
 di-\m-bromido-bis[dibromidocuprate(II)]
;
_journal_coeditor_code           VN2002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m299
_journal_page_last               m300
_journal_paper_doi               10.1107/S1600536811003588
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C19 H18 N O2)2 [Cu2 Br6]'
_chemical_formula_moiety         '2(C19 H18 N O2 +), Br6 Cu2 2-'
_chemical_formula_sum            'C38 H36 Br6 Cu2 N2 O4'
_chemical_formula_weight         1191.232
_chemical_name_systematic
;
Bis[2,6-bis(2-methoxyphenyl)pyridinium] di-\m-bromido-bis[dibromidocuprate(II)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.53290(10)
_cell_length_b                   17.0104(4)
_cell_length_c                   21.0021(5)
_cell_measurement_reflns_used    32254
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.998
_cell_volume                     4120.18(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and maXus (Mackay <i>et al.</i>, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28095
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.892
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0575P)^2^+1.1145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                3240
_reflns_number_total             4177
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2002.cif
_cod_data_source_block           I
_cod_database_code               2229534
_cod_database_fobs_code          2229534