Bis(benzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')lead(II) benzoic acid monosolvate
Dai, Jun; Yang, Juan; Li, Jiantong; Acta Crystallographica Section E 66 (2010) m1661–m1662; doi:10.1107/S1600536810048725

data_2228240
_publ_section_title
;
 Bis(benzoato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')lead(II)
 benzoic acid monosolvate
;
_journal_coeditor_code           BT5413
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1661
_journal_page_last               m1662
_journal_paper_doi               10.1107/S1600536810048725
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pb (C7 H5 O2)2 (C12 H8 N2)], C7 H6 O2'
_chemical_formula_moiety         'C26 H18 N2 O4 Pb, C7 H6 O2'
_chemical_formula_sum            'C33 H24 N2 O6 Pb'
_chemical_formula_weight         751.73
_chemical_name_systematic
;
Bis(benzoato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')lead(II) benzoic acid monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.414(2)
_cell_angle_beta                 102.836(2)
_cell_angle_gamma                117.9720(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0725(8)
_cell_length_b                   10.5697(8)
_cell_length_c                   15.5477(17)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.37
_cell_volume                     1399.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8277
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.078
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                4950
_reflns_number_total             5710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5413.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C33 H24 N2 O6 Pb1'
_cod_database_code               2228240
_cod_database_fobs_code          2228240