Triphenyl(benzoylmethyl)phosphonium hexabromodicadmate(II): supramolecular aggregation through extensive C—H···Br and C—H···O interactions
Baby Mariyatra, Mahimaidoss; Panchanatheswaran, Krishnaswamy; Goeta, Andres E.; Acta Crystallographica Section E 58 (2002) m694–m696; doi:10.1107/S1600536802019955

data_2201590
_publ_section_title
;
 Triphenyl(benzoylmethyl)phosphonium hexabromodicadmate(II):
 supramolecular aggregation through extensive
 C---H&#x00B7;&#x00B7;&#x00B7;Br and C---H&#x00B7;&#x00B7;&#x00B7;O
 interactions
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m694
_journal_page_last               m696
_journal_paper_doi               10.1107/S1600536802019955
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C26 H22 O P)2 [Cd2 Br6]'
_chemical_formula_moiety         '2C26 H22 O P 1+, Cd2 Br6 2-'
_chemical_formula_sum            'C52 H44 Br6 Cd2 O2 P2'
_chemical_formula_weight         1467.08
_chemical_melting_point          480
_chemical_name_systematic
;
Bis(benzoylmethyltriphenylphosphonium) hexabromocadmate(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_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                   25.7075(15)
_cell_length_b                   10.7351(9)
_cell_length_c                   18.8469(14)
_cell_measurement_reflns_used    736
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      10.27
_cell_volume                     5201.2(7)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1998)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 6K CCD'
_diffrn_measurement_method       \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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30677
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.527
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0241P)^2^+2.9606P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                5580
_reflns_number_total             7011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6186.cif
_cod_data_source_block           I
_cod_database_code               2201590
_cod_database_fobs_code          2201590