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_7019833
_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         'C21 H19 Cl2 Cu N5 S'
_chemical_formula_sum            'C21 H19 Cl2 Cu N5 S'
_chemical_formula_weight         507.91
_chemical_melting_point          502(3)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3323(16)
_cell_length_b                   9.2808(8)
_cell_length_c                   25.476(2)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.22
_cell_volume                     4334.4(6)
_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      298(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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33684
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0498P)^2^+1.9499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                3158
_reflns_number_total             3956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30756a.txt
_cod_data_source_block           249CPI09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '499-505' was changed to '502(3)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_original_cell_volume        4334.4(7)
_cod_database_code               7019833