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_2021091
_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)2 (C2 H6 As O2) Cl]'
_chemical_formula_moiety         'C14 H16 As Cl O2 Pb'
_chemical_formula_sum            'C14 H16 As Cl O2 Pb'
_chemical_formula_weight         533.83
_chemical_name_systematic
Poly[chlorido(\m~3~-dimethylarsinato-\k^3^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>')diphenyllead(IV)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.763(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3822(3)
_cell_length_b                   19.9500(7)
_cell_length_c                   10.2878(4)
_cell_measurement_reflns_used    14717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.04
_cell_volume                     1493.19(10)
_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
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS/2T'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21245
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.253
_exptl_absorpt_coefficient_mu    13.671
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens <i>et al.</i>,  1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.434
_refine_ls_extinction_coef       0.00158(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2116
_reflns_number_total             2934
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2
_cod_database_code               2021091
_shelx_res_checksum              63385
_shelxl_version_number           .2013