Crystal structure of bis[(2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f](1,10-phenanthroline-k2N,N')]-(dihydrogen benzene-1,2,4,5-tetracarboxylato)cadmium(II), Cd(C19H10N4FCl)2(C10H4O4)
Zhi-Guo Kong; Xiao-Yuan Ma; Shuai Ma; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 557–; doi:

data_8102802
_publ_section_title
;
 Crystal structure of
 bis[(2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f](1,10-phenanthroline-k2N,N')]-(dihydrogen
 benzene-1,2,4,5-tetracarboxylato)cadmium(II),
 Cd(C19H10N4FCl)2(C10H4O4)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              557
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C48 H24 Cd Cl2 F2 N8 O8'
_chemical_formula_sum            'C48 H24 Cd Cl2 F2 N8 O8'
_chemical_formula_weight         1062.05
_chemical_name_systematic
;
[bis[(2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline-
<i>\k</i>^2^<i>N</i>,<i>N</i>')cadmium(II)]-
benzene-1,4-dicarboxylato-2,5-dicarboxylic acid], 
[Cd(C~19~H~10~N~4~FCl)~2~(C~10~H~4~O~4~)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.670(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8759(17)
_cell_length_b                   13.2698(6)
_cell_length_c                   19.4794(17)
_cell_measurement_reflns_used    4940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      4.32
_cell_volume                     4281.0(8)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2006)'
_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      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.1409
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         4.32
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                2785
_reflns_number_total             4940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-3118.cff
_cod_data_source_block           exp_2033
_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_cell_volume        4281.0(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8102802