(2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(3-hydroxybenzoato-κ^2^<i>O</i>,<i>O</i>')lead(II)–2,9-dimethyl-1,10-phenanthroline–water (1/1/3)
Zhao, Pei-Zheng; Xuan, Xiao-Peng; Acta Crystallographica Section E 63 (2007) m3179–m3179; doi:10.1107/S1600536807061065

data_2216255
_publ_section_title
;(2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(3-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')lead(II)--2,9-dimethyl-1,10-phenanthroline--water
 (1/1/3)
;
_journal_coeditor_code           BH2147
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3179
_journal_page_last               m3179
_journal_paper_doi               10.1107/S1600536807061065
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Pb (C14 H12 N2) (C7 H5 O3)2], C14 H12 N2, 3H2 O'
_chemical_formula_moiety         'C28 H22 N2 O6 Pb, C14 H12 N2, 3(H2 O)'
_chemical_formula_sum            'C42 H40 N4 O9 Pb'
_chemical_formula_weight         951.97
_chemical_name_systematic
;
(2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(3-
hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')lead(II)--2,9-dimethyl-1,10-
phenanthroline--water (1/1/3)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.5300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.662(3)
_cell_length_b                   10.8291(10)
_cell_length_c                   27.381(4)
_cell_measurement_reflns_used    6283
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.41
_cell_volume                     7825.9(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28443
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.373
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0222P)^2^+6.8596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                6143
_reflns_number_total             7287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2147.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216255
_cod_database_fobs_code          2216255