Thermal disorder in the anion of bis(triphenylphosphoranylidene)iminium di-μ-bromido-bis[bromidocuprate(I)]
Yakovenko, Andrey A.; Timofeeva, Tatiana V.; Antipin, Mikhail Yu.; Acta Crystallographica Section E 63 (2007) m1233–m1234; doi:10.1107/S1600536807013578

data_2213589
_publ_section_title
;
 Thermal disorder in the anion of
 bis(triphenylphosphoranylidene)iminium
 di-\m-bromido-bis[bromidocuprate(I)]
;
_journal_coeditor_code           TK2143
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1233
_journal_page_last               m1234
_journal_paper_doi               10.1107/S1600536807013578
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C36 H30 N P2)2 [Cu2 Br4]'
_chemical_formula_moiety         '2(C36 H30 N P2 +), Br4 Cu2 2-'
_chemical_formula_sum            'C72 H60 Br4 Cu2 N2 P4'
_chemical_formula_weight         1523.82
_chemical_name_systematic
;
bis(triphenylphosphoranylidene)imminium
di-\m-bromido-dibromidocuprate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.718(5)
_cell_length_b                   15.994(4)
_cell_length_c                   20.097(5)
_cell_measurement_reflns_used    5063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.3
_cell_volume                     6338(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT-PLus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.082
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            81872
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.339
_exptl_absorpt_correction_T_max  0.377
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^+5.7P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.067
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                5652
_reflns_number_total             7625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2143.cif
_cod_data_source_block           I
_cod_database_code               2213589
_cod_database_fobs_code          2213589