Co(iii) complexes of (1,3-selenazol-2-yl)hydrazones and their sulphur analogues.
Filipović, Nenad R; Elshaflu, Hana; Grubišić, Sonja; Jovanović, Ljiljana S; Rodić, Marko; Novaković, Irena; Malešević, Aleksandar; Djordjević, Ivana S; Li, Haidong; Šojić, Nešo; Marinković, Aleksandar; Todorović, Tamara R; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2910–2924; doi:10.1039/c6dt04785h

data_7041950
_publ_section_title
;
 Co(iii) complexes of (1,3-selenazol-2-yl)hydrazones and their sulphur
 analogues.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2910
_journal_page_last               2924
_journal_paper_doi               10.1039/c6dt04785h
_journal_volume                  46
_journal_year                    2017
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C30 H22 Co N8 S2 1+, B F4 1-'
_chemical_formula_sum            'C30 H22 B Co F4 N8 S2'
_chemical_formula_weight         704.41
_chemical_melting_point          ?
_chemical_name_systematic
'Bis(1-(4-phenylthiazol-2-yl)-2-(pyridin-2-ylmethylene)hydrazin-1-ide)- Cobalt(III) tetrafluoridoborate'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_date             2016-06-15T13:08:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-12-16 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.7160(3)
_cell_length_b                   19.7160(3)
_cell_length_c                   30.3333(6)
_cell_measurement_reflns_used    10576
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.374
_cell_measurement_theta_min      2.916
_cell_volume                     11791.2(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Mercury CSD (Macrae et al., 2008)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.328
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details
;
  1 omega  -25.00    0.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -99.0000  120.0000 25
  2 omega  -24.00   24.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -99.0000 -120.0000 48
  3 omega   -1.00   79.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110   57.0000   30.0000 80
  4 omega   50.00   93.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110  178.0000 -180.0000 43
  5 omega  -48.00   40.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110  -57.0000  150.0000 88
  6 omega  -21.00   83.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110   19.0000  -30.0000 104
  7 omega   -2.00   23.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110   57.0000  150.0000 25
  8 omega   32.00   96.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110 -178.0000   30.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_orient_matrix_UB_11      -0.0249666
_diffrn_orient_matrix_UB_12      0.0051852
_diffrn_orient_matrix_UB_13      -0.0164966
_diffrn_orient_matrix_UB_21      0.0134935
_diffrn_orient_matrix_UB_22      0.0326813
_diffrn_orient_matrix_UB_23      -0.0042934
_diffrn_orient_matrix_UB_31      0.022103
_diffrn_orient_matrix_UB_32      -0.0141259
_diffrn_orient_matrix_UB_33      -0.016008
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            56667
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.172
_diffrn_reflns_theta_min         2.405
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'Enhance (Mo) (Oxford Diffraction)'
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.95416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       prism
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.3767
_exptl_crystal_size_mid          0.1017
_exptl_crystal_size_min          0.0794
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+13.7006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0
_reflns_number_gt                5157
_reflns_number_total             7345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04785h2.cif
_cod_data_source_block           1-S
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041947--7041951.cif.
;
_cod_original_cell_volume        11791.1(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7041950
_cell_oxdiff_length_a            19.7183(6)
_cell_oxdiff_length_b            19.7142(7)
_cell_oxdiff_length_c            30.3324(9)
_cell_oxdiff_angle_alpha         90.019(3)
_cell_oxdiff_angle_beta          90.007(2)
_cell_oxdiff_angle_gamma         89.969(3)
_cell_oxdiff_volume              11791.1(6)
_cell_oxdiff_measurement_reflns_used 10577
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              81507