Crystal structure of {2-(4-fluorophenyl)-1H-imidazo[4,5-f]-(1,10-phenanthroline)}-(1,4-benzenedicarboxylato)lead(II) trihydrate, Pb(C19H11FN4)(C8H4O4) · 3H2O
Hu Zang; Li-Ying Han; Da-Jun Sun; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 601–; doi:

data_8102816
_publ_section_title
;
 Crystal structure of
 {2-(4-fluorophenyl)-1H-imidazo[4,5-f]-(1,10-phenanthroline)}-(1,4-benzenedicarboxylato)lead(II)
 trihydrate, Pb(C19H11FN4)(C8H4O4) &#x00B7; 3H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              601
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C27 H21 F N4 O7 Pb'
_chemical_formula_sum            'C27 H21 F N4 O7 Pb'
_chemical_formula_weight         739.67
_chemical_name_systematic
;
poly-[1,4-benzenedicarboxylato-lead(II)-
[11-fluoro-dipyrido[3,2-a:2',3'-c]phenazine]]
;
_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                93.6520(10)
_cell_angle_beta                 107.9730(10)
_cell_angle_gamma                104.6670(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5757(6)
_cell_length_b                   10.6964(7)
_cell_length_c                   13.2466(8)
_cell_measurement_reflns_used    4719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.64
_cell_volume                     1233.61(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.903
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0443P)^2^+1.2894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                4466
_reflns_number_total             4719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-3138.cff
_cod_data_source_block           1
_cod_database_code               8102816