Bis[(4-bromobenzoylmethyl)triphenylphosphonium] di-μ-bromido-bis[dibromidomercurate(IV)]
Sabounchei, Seyyed Javad; Dadras, Alireza; Jodaian, Vida; Nemattalab, Hassan; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m833–; doi:10.1107/S1600536808001220

data_2218397
_publ_section_title
;
 Bis[(4-bromobenzoylmethyl)triphenylphosphonium]
 di-\m-bromido-bis[dibromidomercurate(IV)]
;
_journal_coeditor_code           FI2042
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m833
_journal_paper_doi               10.1107/S1600536808001220
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C26 H21 Br O P)2 [Hg2 Br6]'
_chemical_formula_moiety         '2(C26 H21 Br O P +), Br6 Hg2 2-'
_chemical_formula_sum            'C52 H42 Br8 Hg2 O2 P2'
_chemical_formula_weight         1801.18
_chemical_name_systematic
;
Bis[(4-bromobenzoylmethyl)triphenylphosphonium]
di-\m-bromido-bis[dibromidomercurate(IV)]
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.785(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4146(6)
_cell_length_b                   21.8848(14)
_cell_length_c                   13.2675(9)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.82
_cell_volume                     2685.3(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19321
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.761
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(shape of crystal determined optically)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+4.7097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                5929
_reflns_number_total             6386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218397
_cod_database_fobs_code          2218397