Structural, spectroscopic, and electrochemical properties of tri- and tetradentate N(3) and N(3)S copper complexes with mixed benzimidazole/thioether donors.
Castillo, Ivan; Ugalde-Saldívar, Víctor M; Rodríguez Solano, Laura A; Sánchez Eguía, Brenda N; Zeglio, Erica; Nordlander, Ebbe; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9394–9404; doi:10.1039/c2dt30756a

data_7019836
_publ_section_title
;
 Structural, spectroscopic, and electrochemical properties of tri- and
 tetradentate N(3) and N(3)S copper complexes with mixed
 benzimidazole/thioether donors.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9394
_journal_page_last               9404
_journal_paper_doi               10.1039/c2dt30756a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C33 H38 Cu N6 O4 S, Cl O4, 2(C2 H3 N)'
_chemical_formula_sum            'C37 H44 Cl Cu N8 O8 S'
_chemical_formula_weight         859.85
_chemical_melting_point          466.5(15)
_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-97
_cell_angle_alpha                73.803(2)
_cell_angle_beta                 66.247(2)
_cell_angle_gamma                66.342(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9077(15)
_cell_length_b                   13.4737(15)
_cell_length_c                   14.0582(16)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.47
_cell_volume                     2029.6(4)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25761
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.87396
_exptl_absorpt_correction_T_min  0.72778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0589P)^2^+0.8584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                6548
_reflns_number_total             7443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30756a.txt
_cod_data_source_block           123CPI09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '465-468' was changed to '466.5(15)'
- the average value was taken and precision was
estimated.

'_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7019836