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_2021090
_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          '[Pb2 (C6 H5)6 (C2 H6 As O2) Cl]'
_chemical_formula_moiety         'C38 H36 As Cl O2 Pb2'
_chemical_formula_sum            'C38 H36 As Cl O2 Pb2'
_chemical_formula_weight         1049.42
_chemical_name_systematic
<i>catena</i>-Poly[[triphenyllead(IV)]-\m-chlorido-[triphenyllead(IV)]-\m-dimethylarsinato-\k^2^<i>O</i>:<i>O</i>']
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0566(8)
_cell_length_b                   15.5255(10)
_cell_length_c                   24.0975(14)
_cell_measurement_reflns_used    9292
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.0
_cell_volume                     7129.6(7)
_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      153(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_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  0.0758
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41656
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.891
_exptl_absorpt_coefficient_mu    10.460
_exptl_absorpt_correction_T_max  0.5852
_exptl_absorpt_correction_T_min  0.3833
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens <i>et al.</i>,  1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.637
_refine_diff_density_min         -1.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                4712
_reflns_number_total             6273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3151sup1.cif
_cod_data_source_block           1
_cod_database_code               2021090
_shelx_res_checksum              93243
_shelxl_version_number           .2013