A one-dimensional lead(II) coordination polymer with terminal and bridging 5-carboxy-2-(pyridin-3-yl)-1<i>H</i>-imidazole-4-carboxylate ligands
Guo, Lei; Li, Jia-Qun; Xie, Yu-Ting; Lu, Chu-Qin; Wu, Jian-Zhong; Acta Crystallographica Section C 70 (2014) 428–431; doi:10.1107/S2053229614006883

data_2019466
_publ_section_title
;
 A one-dimensional lead(II) coordination polymer with terminal and
 bridging 5-carboxy-2-(pyridin-3-yl)-1<i>H</i>-imidazole-4-carboxylate
 ligands
;
_journal_coeditor_code           WQ3057
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              428
_journal_page_last               431
_journal_paper_doi               10.1107/S2053229614006883
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pb (C10 H6 N3 O4) (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C20 H16 N6 O10 Pb, 2(H2 O)'
_chemical_formula_sum            'C20 H20 N6 O12 Pb'
_chemical_formula_weight         743.61
_chemical_name_systematic
'<i>catena</i>-Poly[[[diaqua[5-carboxy-2-(pyridin-3-yl)-1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^]lead(II)]-\m-5-carboxy-2-(pyridin-3-yl)-1<i>H</i>-imidazole-4-carboxylato-\k^3^<i>N</i>^3^,<i>O</i>^4^:<i>N</i>^2^] dihydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.984(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1384(19)
_cell_length_b                   18.424(5)
_cell_length_c                   17.907(5)
_cell_measurement_reflns_used    4388
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.59
_cell_volume                     2354.7(11)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12273
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    7.245
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                3354
_reflns_number_total             4388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3057sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019466.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019466
_cod_database_fobs_code          2019466