Poly[aqua-μ-bromido-(μ~2~-5-methylpyrazine-2-carboxylato-κ^4^<i>N</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^)lead(II)]
Yang, Pan; Liu, Yan; Li, Hua Yun; Ding, Bin; Acta Crystallographica Section E 68 (2012) m1139–; doi:10.1107/S1600536812033776

data_2236508
_publ_section_title
;
 Poly[aqua-\m-bromido-(\m~2~-5-methylpyrazine-2-carboxylato-\k^4^<i>N</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^)lead(II)]
;
_journal_coeditor_code           NG5284
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1139
_journal_paper_doi               10.1107/S1600536812033776
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pb Br (C6 H5 N2 O2) (H2 O)]'
_chemical_formula_moiety         'C6 H7 Br N2 O3 Pb'
_chemical_formula_sum            'C6 H7 Br N2 O3 Pb'
_chemical_formula_weight         442.24
_chemical_name_systematic
;
Poly[aqua-\m-bromido-(\m~2~-5-methylpyrazine-2-carboxylato-
\k^4^<i>N</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^)lead(II)]
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.884(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5493(10)
_cell_length_b                   6.6775(9)
_cell_length_c                   19.335(3)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      3.34
_cell_volume                     973.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5123
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    21.412
_exptl_absorpt_correction_T_max  0.1673
_exptl_absorpt_correction_T_min  0.1415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.257
_refine_diff_density_min         -2.195
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                1747
_reflns_number_total             1904
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5284.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236508
_cod_database_fobs_code          2236508