Crystal structure of bis[[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline][2-(2-chloro-6-fluorophenyl)-imidazo[4,5-f][1,10]phenanthroline]]-(adipato)dilead(II) heptahydrate, Pb2(C19H10N4FCl)2(C19H9N4FCl)2(C6H8O4) · 7H2O
Zhan-Lin Xu; Xiao-Yuan Ma; Xiu-Yan Wang; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 613–; doi:

data_8102535
_publ_section_title
;
 Crystal structure of
 bis[[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline][2-(2-chloro-6-fluorophenyl)-imidazo[4,5-f][1,10]phenanthroline]]-(adipato)dilead(II)
 heptahydrate, Pb2(C19H10N4FCl)2(C19H9N4FCl)2(C6H8O4) &#x00B7; 7H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              613
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C82 H46 Cl4 F4 N16 O11 Pb2'
_chemical_formula_sum            'C82 H53 Cl4 F4 N16 O11 Pb2'
_chemical_formula_weight         2070.58
_chemical_name_systematic
;
Bis[
[2-(2-Chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline]
[2-(2-Chloro-6-fluorophenyl)-imidazo[4,5-f][1,10]phenanthroline]
-lead(II)-hemi-adipicato)]] -- water (1:3.5)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.291(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.192(5)
_cell_length_b                   8.183(2)
_cell_length_c                   26.830(7)
_cell_measurement_reflns_used    7739
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      3.01
_cell_volume                     3929.8(18)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX 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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21050
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.497
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2026
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                5128
_reflns_number_total             7739
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2746.cff
_cod_data_source_block           Wang
_cod_original_cell_volume        3929.8(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8102535