Bis(μ-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]cadmium(II)} and its zinc(II) analogue
Wang, Xiu-Yan; Wang, Ming; Ma, Xiao-Yuan; Acta Crystallographica Section C 65 (2009) m459–m462; doi:10.1107/S0108270109044886

data_2017453
_publ_section_title
;Bis(\m-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]cadmium(II)}
 and its zinc(II) analogue
;
_journal_coeditor_code           SK3340
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m459
_journal_page_last               m462
_journal_paper_doi               10.1107/S0108270109044886
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Zn2 (C8 H4 O4)2 (C19 H10 Cl F N4)2 (H2 O)2]'
_chemical_formula_moiety         'C54 H32 Cl2 F2 N8 O10 Zn2'
_chemical_formula_sum            'C54 H32 Cl2 F2 N8 O10 Zn2'
_chemical_formula_weight         1192.52
_chemical_name_systematic
;
Bis(\m-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)-
1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]zinc(II)}
;
_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                 104.655(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.695(3)
_cell_length_b                   21.720(6)
_cell_length_c                   13.211(4)
_cell_measurement_reflns_used    4772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      3.02
_cell_volume                     2413.8(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_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 0.997
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13479
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.1851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3026
_reflns_number_total             4772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3340.cif
_cod_data_source_block           II
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2413.8(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017453
_cod_database_fobs_code          2017453