The sterically crowded four-coordinate copper(I) complex <i>rac</i>-bis[2,2'-bis(1-ethyl-1<i>H</i>-benzimidazol-2-yl)biphenyl]copper(I) trifluoromethanesulfonate toluene solvate dihydrate
Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza; Acta Crystallographica Section E 60 (2004) m1836–m1840; doi:10.1107/S1600536804028259

data_2204738
_publ_section_title
;The sterically crowded four-coordinate copper(I) complex
 <i>rac</i>-bis[2,2'-bis(1-ethyl-1<i>H</i>-benzimidazol-2-yl)biphenyl]copper(I)
 trifluoromethanesulfonate toluene solvate dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1836
_journal_page_last               m1840
_journal_paper_doi               10.1107/S1600536804028259
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu (C30 H26 N4)2] (C F3 S O3), C7 H8, 2H2 O'
_chemical_formula_moiety         'C60 H52 Cu N8 +, C F3 S O3 -, C7 H8, H4 O2'
_chemical_formula_sum            'C68 H64 Cu F3 N8 O5 S'
_chemical_formula_weight         1225.08
_chemical_name_systematic
;
rac-bis[2,2'-bis(1-ethyl-1H-benzimidazol-2-yl)biphenyl]copper(I)
trifluoromethanesulfonate toluene solvate dihydrate
;
_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                 95.190(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1715(7)
_cell_length_b                   24.1173(10)
_cell_length_c                   23.0286(9)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      3.15
_cell_volume                     6179.1(5)
_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      297.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44390
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      1.330(10)
_exptl_crystal_density_method
'flotation n-heptane/2-iodo-2-methylpropane/2-bromopropane'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         10883
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0591
_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^)+(0.1023P)^2^+2.3428P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                7598
_reflns_number_total             10883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6301.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (4
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 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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 (4
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 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204738
_cod_database_fobs_code          2204738