Di-μ-benzoato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[aqua(nitrato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')lead(II)]
Cheng, Yuanzheng; Yan, Fang; Shi, Weiwei; Zhang, Liping; Acta Crystallographica Section E 68 (2012) m528–m529; doi:10.1107/S1600536812012974

data_2234333
_publ_section_title
;
 Di-\m-benzoato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[aqua(nitrato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')lead(II)]
;
_journal_coeditor_code           LR2055
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m528
_journal_page_last               m529
_journal_paper_doi               10.1107/S1600536812012974
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Pb2 (C7 H5 O2)2 (N O3)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C38 H30 N6 O12 Pb2'
_chemical_formula_sum            'C38 H30 N6 O12 Pb2'
_chemical_formula_weight         1177.08
_chemical_name_systematic
;
Di-\m-benzoato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;
\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[aqua(nitrato-\k<i>O</i>)(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')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'
_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                 124.483(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7112(13)
_cell_length_b                   13.5403(15)
_cell_length_c                   14.1328(11)
_cell_measurement_reflns_used    6315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.36
_cell_volume                     1847.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9109
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    9.177
_exptl_absorpt_correction_T_max  0.230
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_meas      2.1162(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.9758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                2788
_reflns_number_total             3209
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234333
_cod_database_fobs_code          2234333