Trigonal Planar Copper(I) Complex: Synthesis, Structure, and Spectra of a Redox Pair of Novel Copper(II/I) Complexes of Tridentate Bis(benzimidazol-2'-yl) Ligand Framework as Models for Electron-Transfer Copper Proteins
Ramalingam Balamurugan; Mallayan Palaniandavar; R. Srinivasa Gopalan; Inorganic Chemistry 40 (2001) 2246–2255; doi:10.1021/ic0003372

data_4319578
_publ_section_title
;
 Trigonal Planar Copper(I) Complex: Synthesis, Structure, and Spectra of a
 Redox Pair of Novel Copper(II/I) Complexes of Tridentate
 Bis(benzimidazol-2'-yl) Ligand Framework as Models for Electron-Transfer
 Copper Proteins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2246
_journal_page_last               2255
_journal_paper_doi               10.1021/ic0003372
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C42 H34 Cl2 Cu2 N10 S4'
_chemical_formula_sum            'C21 H17 Cl Cu N5 S2'
_chemical_formula_weight         502.50
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL
_cell_angle_alpha                99.029(15)
_cell_angle_beta                 94.65(2)
_cell_angle_gamma                89.872(14)
_cell_formula_units_Z            4
_cell_length_a                   8.4268(14)
_cell_length_b                   13.525(2)
_cell_length_c                   18.850(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2
_cell_volume                     2114.7(7)
_computing_data_reduction        'MolEN Programme'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonious CAD4 diffractometer'
_diffrn_measurement_method       'w-20 scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8026
_diffrn_reflns_theta_max         67.95
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    4.618
_exptl_absorpt_correction_T_max  99.74%
_exptl_absorpt_correction_T_min  74.27%
_exptl_absorpt_correction_type   PSI
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_restrained_S_obs      1.030
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_obs          0.0579
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+5.6479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2054
_refine_ls_wR_factor_obs         0.1549
_reflns_number_observed          5829
_reflns_number_total             7478
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0003372_3.cif
_cod_data_source_block           for_[Cu(bbtmp)Cl]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+5.6479P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+5.6479P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2114.6(6)
_cod_database_code               4319578