Crystal structure of [(2-(2-chloro-6-fluorophenyl)-1H-imidazo-[4,5-f][1,10]phenanthroline-k2N,N')]-(m2-adipato)lead(II), Pb(C19H10N4FCl)(C6H8O4)
Xiu-Yan Wang; Ming Wang; Wan-Qiu Yu; Ya-Ming Sun; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 74–; doi:

data_8102577
_publ_section_title
;
 Crystal structure of
 [(2-(2-chloro-6-fluorophenyl)-1H-imidazo-[4,5-f][1,10]phenanthroline-k2N,N')]-(m2-adipato)lead(II),
 Pb(C19H10N4FCl)(C6H8O4)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              74
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C25 H18 Cl F N4 O4 Pb'
_chemical_formula_sum            'C25 H18 Cl F N4 O4 Pb'
_chemical_formula_weight         700.07
_chemical_name_systematic
;
[[(2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline-
<i>\k</i>^2^<i>N</i>,<i>N</i>')lead(II)]-\m~2~-adipicato], 
[Pb(C~19~H~10~N~4~FCl)(C~6~H~8~O~4~)]
;
_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                 100.682(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.056(2)
_cell_length_b                   9.2897(15)
_cell_length_c                   19.126(3)
_cell_measurement_reflns_used    4460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.341
_cell_measurement_theta_min      0.225
_cell_volume                     2279.5(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12234
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.569
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0705P)^2^+9.3565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                3879
_reflns_number_total             4460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2795.cff
_cod_data_source_block           wang3
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102577