Hemiaquabis(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
Ye, Su-Fang; Zhang, Bi-Song; Acta Crystallographica Section E 65 (2009) m936–m937; doi:10.1107/S1600536809027524

data_2222748
_publ_section_title
;Hemiaquabis(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           HY2206
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m936
_journal_page_last               m937
_journal_paper_doi               10.1107/S1600536809027524
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Pb(C7 H4 F O2)2  (C12 H8 N2)2 (H2 O)0.5], 2H2 O'
_chemical_formula_moiety         'C38 H25 F2 N4 O4.5 Pb, 2(H2 O)'
_chemical_formula_sum            'C38 H29 F2 N4 O6.5 Pb'
_chemical_formula_weight         890.84
_chemical_name_systematic
;
Hemiaquabis(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                81.11(3)
_cell_angle_beta                 77.23(3)
_cell_angle_gamma                86.20(3)
_cell_formula_units_Z            2
_cell_length_a                   9.833(2)
_cell_length_b                   11.568(2)
_cell_length_c                   15.766(3)
_cell_measurement_reflns_used    8657
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.68
_cell_volume                     1727.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (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      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28426
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    4.951
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar-like
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.163
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.766
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10232
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                7916
_reflns_number_total             10232
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2206.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               2222748
_cod_database_fobs_code          2222748