The three-dimensional coordination polymer poly[[aqua[μ~4~-2,2'-(diazene-1,2-diyl)dibenzoato]lead(II)] 1,2-bis(pyridin-4-yl)ethylene hemisolvate]
Ma, Fengji; Yu, Caixia; Wang, Huijuan; Zhao, Feng; Acta Crystallographica Section C 70 (2014) 934–936; doi:10.1107/S2053229614017951

data_2019654
_publ_section_title
;
 The three-dimensional coordination polymer
 poly[[aqua[\m~4~-2,2'-(diazene-1,2-diyl)dibenzoato]lead(II)]
 1,2-bis(pyridin-4-yl)ethylene hemisolvate]
;
_journal_coeditor_code           QS3040
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              934
_journal_page_last               936
_journal_paper_doi               10.1107/S2053229614017951
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pb (C14 H8 N2 O4) (H2 O1)]2, C12 H10 N2'
_chemical_formula_moiety         'C28 H20 N4 O10 Pb2, C12 H10 N2'
_chemical_formula_sum            'C40 H30 N6 O10 Pb2'
_chemical_formula_weight         1169.08
_chemical_name_systematic
;
Poly[[aqua[\m~4~-2,2'-(diazene-1,2-diyl)dibenzoato]lead(II)]
1,2-bis(pyridin-4-yl)ethylene hemisolvate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                95.99(3)
_cell_angle_beta                 101.66(3)
_cell_angle_gamma                97.16(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2704(17)
_cell_length_b                   9.927(2)
_cell_length_c                   11.729(2)
_cell_measurement_reflns_used    6381
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.54
_cell_volume                     927.4(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
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.543
_exptl_absorpt_coefficient_mu    9.136
_exptl_absorpt_correction_T_max  0.187
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0168
_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^)+(0.0166P)^2^+0.7401P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                3181
_reflns_number_total             3331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3040sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
          Adding full bibliography for 2019654.cif.

2019-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H15 N3 O5 Pb'
_cod_original_formula_weight         584.54
_cod_original_formula_moiety         'C14 H10 N2 O5 Pb, 0.5(C12 H10 N2)'
_cod_original_formula_iupac          '[Pb (C14 H8 N2 O4) (H2 O1)], 0.5C12 H10 N2'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        927.3(3)
_cod_database_code               2019654
_cod_database_fobs_code          2019654
_shelx_estimated_absorpt_t_min   0.262
_shelx_estimated_absorpt_t_max   0.262
_shelx_hkl_checksum              74605
_shelx_res_checksum              2476
_shelxl_version_number           20.13