A structure with trigonally and tetrahedrally coordinated Cu^I^ cations: <i>rac</i>-(acetonitrile)[2,2'-bis(1-propyl-1<i>H</i>-benzimidazol-2-yl)biphenyl]copper(I) bis(acetonitrile)[2,2'-bis(1-propyl-1<i>H</i>-benzimidazol-2-yl)biphenyl]copper(I) bis(perchlorate)
Robert T. Stibrany; Joseph A. Potenza; Acta Crystallographica Section E 62 (2006) m3425–m3428; doi:10.1107/S1600536806047386

data_2211608
_publ_section_title
;A structure with trigonally and tetrahedrally coordinated Cu^I^ cations:
 <i>rac</i>-(acetonitrile)[2,2'-bis(1-propyl-1<i>H</i>-benzimidazol-2-yl)biphenyl]copper(I)
 bis(acetonitrile)[2,2'-bis(1-propyl-1<i>H</i>-benzimidazol-2-yl)biphenyl]copper(I)
 bis(perchlorate)
;
_journal_coeditor_code           SG2094
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3425
_journal_page_last               m3428
_journal_paper_doi               10.1107/S1600536806047386
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C32 H30 N4) (C2 H3 N)] [Cu (C32 H30 N4) (C2 H3 N)2] (Cl O4)2'
_chemical_formula_moiety         'C36 H36 Cu N6 + , C34 H33 Cu N5 + , 2Cl O4 -'
_chemical_formula_sum            'C70 H69 Cl2 Cu2 N11 O8'
_chemical_formula_weight         1390.34
_chemical_name_systematic
;
rac-(acetonitrile)[2,2'-bis(1-propyl-1H-benzimidazol-2-yl)biphenyl]copper(I)
bis(acetonitrile)[2,2'-bis(1-propyl-1H-benzimidazol-2-yl)biphenyl]copper(I)
bis(perchlorate)
;
_space_group_IT_number           2
_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           SHELXL97
_cell_angle_alpha                71.424(3)
_cell_angle_beta                 87.901(3)
_cell_angle_gamma                88.588(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8593(15)
_cell_length_b                   17.407(3)
_cell_length_c                   22.760(4)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.92
_cell_measurement_theta_min      5.20
_cell_volume                     3324.5(10)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26871
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.196
_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     823
_refine_ls_number_reflns         11757
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0813P)^2^+6.3573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                9415
_reflns_number_total             11757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2094.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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211608
_cod_database_fobs_code          2211608