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_4319577
_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         'C21 H17 Cu N6 O3 S2'
_chemical_formula_sum            'C21 H17 Cu N6 O3 S2'
_chemical_formula_weight         529.07
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7099(2)
_cell_length_b                   10.9708(2)
_cell_length_c                   22.1656(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      2
_cell_volume                     2118.02(7)
_computing_data_reduction        'Saint programme'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens three circle diffractometer with CCD'
_diffrn_measurement_method       w-scans
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8819
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_obs          0.0289
_refine_ls_shift/esd_max         -0.555
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         0.0833
_reflns_number_observed          2844
_reflns_number_total             3030
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0003372_2.cif
_cod_data_source_block           for_[Cu(bbtmp)]NO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2959P] 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^)+(0.0516P)^2^+0.2959P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319577