Between MOFs and molecules: organolead(IV) compounds with chain structures
Shihada, Abdel-Fattah; Weller, Frank; Massa, Werner; Acta Crystallographica Section C Structural Chemistry 74 (2018) –; doi:10.1107/S2053229618004850

data_2021092
_publ_section_title
;
 Between MOFs and molecules: organolead(IV) compounds with chain
 structures
;
_journal_coeditor_code           UK3151
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229618004850
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Pb (C6 H5)3 (C12 H10 O2 P)]'
_chemical_formula_moiety         'C30 H25 O2 P Pb'
_chemical_formula_sum            'C30 H25 O2 P Pb'
_chemical_formula_weight         655.66
_chemical_name_systematic
<i>catena</i>-Poly[[triphenyllead(IV)]-\m-diphenylphosphinato-\k^2^<i>O</i>:<i>O</i>']
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.717(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8277(8)
_cell_length_b                   12.6242(6)
_cell_length_c                   14.4713(8)
_cell_measurement_reflns_used    22205
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.91
_cell_volume                     2503.3(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2013)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2013)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2016)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS/2T'
_diffrn_measurement_method       '\w scans'
_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  0.0949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18698
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.857
_diffrn_reflns_theta_min         1.913
_exptl_absorpt_coefficient_mu    6.829
_exptl_absorpt_correction_T_max  0.9169
_exptl_absorpt_correction_T_min  0.3763
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens <i>et al.</i>,  1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.582
_refine_diff_density_min         -2.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                3301
_reflns_number_total             5316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3151sup1.cif
_cod_data_source_block           3
_cod_database_code               2021092
_shelx_res_checksum              88445
_shelxl_version_number           .2013