Poly[(μ~5~-3-carboxybenzene-1,2-dicarboxylato)lead(II)]: a helical lead(II) coordination polymer
Cheng, Shao-Min; Wang, Xian-Fei; Yang, Fang; Chen, Hang; Liu, Wen-Long; Acta Crystallographica Section C 70 (2014) 693–696; doi:10.1107/S2053229614013667

data_2019590
_publ_section_title
;
 Poly[(\m~5~-3-carboxybenzene-1,2-dicarboxylato)lead(II)]: a helical
 lead(II) coordination polymer
;
_journal_coeditor_code           YP3068
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              693
_journal_page_last               696
_journal_paper_doi               10.1107/S2053229614013667
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pb (C9 H4 O6)]'
_chemical_formula_moiety         'C9 H4 O6 Pb'
_chemical_formula_sum            'C9 H4 O6 Pb'
_chemical_formula_weight         415.31
_chemical_name_systematic
;
Poly[(\m~5~-3-carboxybenzene-1,2-dicarboxylato)lead(II)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7900(8)
_cell_length_b                   7.7306(12)
_cell_length_c                   24.562(4)
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.426
_cell_measurement_theta_min      2.762
_cell_volume                     909.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         2.762
_exptl_absorpt_coefficient_mu    18.559
_exptl_absorpt_correction_T_max  0.3566
_exptl_absorpt_correction_T_min  0.3183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.033
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.921
_refine_diff_density_min         -1.889
_refine_ls_abs_structure_details
;
Flack <i>x</i> parameter determined using 712 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.006(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0002P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                1920
_reflns_number_total             2091
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3068sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019590.cif.'
_cod_database_code               2019590
_cod_database_fobs_code          2019590
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.357
_shelx_hkl_checksum              94416
_shelx_res_checksum              69068
_shelxl_version_number           .2013