Bromo(diphenylcyclopropenone)triphenyllead
Ng, S. W.; Acta Crystallographica Section C 51 (1995) 2042–2044; doi:10.1107/S0108270195005397

data_2004037
_publ_section_title
;
 Bromo(diphenylcyclopropenone)triphenyllead
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2042
_journal_page_last               2044
_journal_paper_doi               10.1107/S0108270195005397
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Br(C6H5)3Pb] [(C6H5)2C2CO]'
_chemical_formula_sum            'C33 H25 Br O Pb'
_chemical_formula_weight         724.63
_chemical_name_systematic
;
 Bromotriphenyl(diphenylcyclopropenone)lead
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                89.937(6)
_cell_angle_beta                 102.916(6)
_cell_angle_gamma                111.827(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2314(9)
_cell_length_b                   12.1988(13)
_cell_length_c                   12.4854(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     1404.2(2)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0320
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -013
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -015
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6786
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.453
_exptl_absorpt_correction_T_max  .304
_exptl_absorpt_correction_T_min  .167
_exptl_absorpt_correction_type   '\y scan (Xtal3.0; Hall & Stewart, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .14
_refine_diff_density_max         .55
_refine_diff_density_min         -01.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_obs          .0545
_refine_ls_shift/esd_max         .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^) + (0.0379P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .1069
_refine_ls_wR_factor_obs         .0846
_reflns_number_observed          3685
_reflns_number_total             6424
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            mu1189.cif
_cod_data_source_block           ipt101
_cod_database_code               2004037