Bis(μ-4-hydroxybenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(4-hydroxybenzoato-κ^2^<i>O</i>,<i>O</i>')lead(II)]
Zhao, Pei-Zheng; Xuan, Xiao-Peng; Tang, Qing-Hu; Acta Crystallographica Section E 63 (2007) m3042–m3043; doi:10.1107/S1600536807057868

data_2216782
_publ_section_title
Bis(\m-4-hydroxybenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(4-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')lead(II)]
_journal_coeditor_code           SJ2410
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3042
_journal_page_last               m3043
_journal_paper_doi               10.1107/S1600536807057868
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pb2 (C7 H5 O3)4 (C14 H12 N2)2]'
_chemical_formula_moiety         'C56 H44 N4 O12 Pb2'
_chemical_formula_sum            'C56 H44 N4 O12 Pb2'
_chemical_formula_weight         1379.35
_chemical_name_systematic
;
Bis(\m-4-hydroxybenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(2,9-dimethyl-1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')(4-hydroxybenzoato-
\k^2^<i>O</i>,<i>O</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                 101.6670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0539(9)
_cell_length_b                   20.9060(16)
_cell_length_c                   11.2905(9)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.55
_cell_volume                     2555.2(4)
_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      293(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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17442
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.648
_exptl_absorpt_correction_T_max  0.3960
_exptl_absorpt_correction_T_min  0.2768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+1.4405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                4180
_reflns_number_total             4760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2410.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216782
_cod_database_fobs_code          2216782