<i>catena</i>-Poly[[[<i>O</i>,<i>O</i>'-bis(2-methylphenyl) dithiophosphato-κ^2^<i>S</i>,<i>S</i>]lead(II)]-μ-<i>O</i>,<i>O</i>'-bis(2-methylphenyl) dithiophosphato-κ^3^<i>S</i>,<i>S</i>':<i>S</i>]
Butcher, Ray J.; Ratnani, Raju; Öztürk Yildirim, Sema; Falola, Oluwaseun; Acta Crystallographica Section E 69 (2013) m29–m30; doi:10.1107/S1600536812047964

data_2237119
_publ_section_title
;
 <i>catena</i>-Poly[[[<i>O</i>,<i>O</i>'-bis(2-methylphenyl)
 dithiophosphato-\k^2^<i>S</i>,<i>S</i>]lead(II)]-\m-<i>O</i>,<i>O</i>'-bis(2-methylphenyl)
 dithiophosphato-\k^3^<i>S</i>,<i>S</i>':<i>S</i>]
;
_journal_coeditor_code           BT6859
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m29
_journal_page_last               m30
_journal_paper_doi               10.1107/S1600536812047964
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pb (C14 H14 O2 P S2)2]'
_chemical_formula_moiety         'C28 H28 O4 P2 Pb S4'
_chemical_formula_sum            'C28 H28 O4 P2 Pb S4'
_chemical_formula_weight         825.87
_chemical_name_systematic
;
<i>catena</i>-Poly[[[<i>O</i>,<i>O</i>'-bis(2-methylphenyl) dithiophosphato-
\k^2^<i>S</i>,<i>S</i>]lead(II)]-\m-<i>O</i>,<i>O</i>'-bis(2-methylphenyl)
dithiophosphato-\k^3^<i>S</i>,<i>S</i>':<i>S</i>]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.849(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0263(6)
_cell_length_b                   10.7420(4)
_cell_length_c                   13.0499(8)
_cell_measurement_reflns_used    4674
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4105
_cell_measurement_theta_min      3.6724
_cell_volume                     1553.58(15)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10226
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.59
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    14.314
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2011), using a multi-faceted
crystal model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.153
_refine_ls_abs_structure_details 'Flack (1983), 1093 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.1401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                4269
_reflns_number_total             4494
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt6859.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237119
_cod_database_fobs_code          2237119