Bis(2-fluorobenzoato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')lead(II) dihydrate
Zhang, Bi-Song; Acta Crystallographica Section E 65 (2009) m1167–m1168; doi:10.1107/S1600536809035016

data_2223430
_publ_section_title
;Bis(2-fluorobenzoato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')lead(II)
 dihydrate
;
_journal_coeditor_code           HY2223
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1167
_journal_page_last               m1168
_journal_paper_doi               10.1107/S1600536809035016
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pb (C7 H4 F O2)2 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C38 H24 F2 N4 O4 Pb, 2(H2 O)'
_chemical_formula_sum            'C38 H28 F2 N4 O6 Pb'
_chemical_formula_weight         881.83
_chemical_name_systematic
;
Bis(2-fluorobenzoato-\k^2^<i>O</i>,<i>O</i>')bis(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')lead(II) dihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.11(3)
_cell_angle_beta                 114.39(3)
_cell_angle_gamma                101.72(3)
_cell_formula_units_Z            2
_cell_length_a                   11.406(2)
_cell_length_b                   12.510(3)
_cell_length_c                   13.771(3)
_cell_measurement_reflns_used    12091
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.02
_cell_volume                     1719.0(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_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      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13556
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    4.972
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0098P)^2^+16.8751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4795
_reflns_number_total             6018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2223.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2223430
_cod_database_fobs_code          2223430