A chiral facially coordinated Cu^II^ complex derived from a tridentate bis(benzimidazole) ligand: bis[(<i>S,S</i>)-1,2-dimethoxy-1,2-bis(1-methylbenzimidazol-2-yl)ethane]copper(II) bis(tetrafluoroborate) acetonitrile disolvate
Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza; Acta Crystallographica Section E 60 (2004) m1147–m1150; doi:10.1107/S1600536804017295

data_2204055
_publ_section_title
;A chiral facially coordinated Cu^II^ complex derived from a tridentate
 bis(benzimidazole) ligand:
 bis[(<i>S,S</i>)-1,2-dimethoxy-1,2-bis(1-methylbenzimidazol-2-yl)ethane]copper(II)
 bis(tetrafluoroborate) acetonitrile disolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1147
_journal_page_last               m1150
_journal_paper_doi               10.1107/S1600536804017295
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C20 H22 N4 O2)2] (B F4)2, 2C2 H3 N'
_chemical_formula_moiety         'C40 H44 Cu N8 O4 2+, 2B F4 -, 2C2 H3 N'
_chemical_formula_sum            'C44 H50 B2 Cu F8 N10 O4'
_chemical_formula_weight         1020.10
_chemical_name_systematic
;bis[(S,S)-1,2-dimethoxy-1,2-bis(1-methyl-1H-benzimidazol-2-yl)ethane]copper(II)
bis(tetrafluoroborate)
 acetonitrile disolvate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.517(4)
_cell_angle_beta                 82.803(4)
_cell_angle_gamma                73.690(4)
_cell_formula_units_Z            1
_cell_length_a                   9.2286(5)
_cell_length_b                   11.4896(6)
_cell_length_c                   12.0277(7)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    238.0(10)
_cell_measurement_theta_max      19.93
_cell_measurement_theta_min      2.82
_cell_volume                     1203.07(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-32 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      238.0(10)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13054
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             527
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.316
_refine_ls_abs_structure_details 'Flack (1983), 2484 Friedel pairs'
_refine_ls_abs_structure_Flack   0.019(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0930P)^2^+0.5665P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                5698
_reflns_number_total             6750
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6241.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1203.07(11)
_cod_database_code               2204055
_cod_database_fobs_code          2204055