{2-[2-(1<i>H</i>-1,3-Benzimidazol-2-yl)ethyliminomethyl]-2,4-dibromophenolato}(1,10-phenanthroline)copper(II) tetrafluoroborate
Xiao-Hang Qiu; Jun Zhao; Xiao-Lan Tong; Acta Crystallographica Section E 62 (2006) m841–m842; doi:10.1107/S1600536806009883

data_2208566
_publ_section_title
;{2-[2-(1<i>H</i>-1,3-Benzimidazol-2-yl)ethyliminomethyl]-2,4-dibromophenolato}(1,10-phenanthroline)copper(II)
 tetrafluoroborate
;
_journal_coeditor_code           CV2011
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m841
_journal_page_last               m842
_journal_paper_doi               10.1107/S1600536806009883
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C18 H12 Br2 N3 O) (C10 H8 N2)] B F4'
_chemical_formula_moiety         'C28 H20 Br2 Cu N5 O +, BF4 -'
_chemical_formula_sum            'C28 H20 B Br2 Cu F4 N5 O'
_chemical_formula_weight         752.66
_chemical_name_systematic
;
{2-[2-(1H-1,3-Benzimidazol-2-yl)ethyliminomethyl]-2,4-dibromophenolato}(1,10-
phenanthroline)copper(II) tetrafluoroborate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 123.520(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.568(3)
_cell_length_b                   15.730(2)
_cell_length_c                   16.664(2)
_cell_measurement_reflns_used    4857
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.4
_cell_volume                     5587.4(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15693
_diffrn_reflns_theta_full        26.7
_diffrn_reflns_theta_max         26.7
_diffrn_reflns_theta_min         1.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.70
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.047
_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^)+(0.0425P)^2^+19.5623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                3801
_reflns_number_total             5882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2011.cif
_cod_data_source_block           I
_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        5587.5(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208566