Bis(2,3,5-triphenyltetrazolium) tetrathiocyanatocobaltate(II)
Nakashima, Kouichi; Kawame, Naoyuki; Kawamura, Yoshiko; Tamada, Osamu; Yamauchi, Jun; Acta Crystallographica Section E 65 (2009) m1406–m1407; doi:10.1107/S1600536809041464

data_2223618
_publ_section_title
;
 Bis(2,3,5-triphenyltetrazolium) tetrathiocyanatocobaltate(II)
;
_journal_coeditor_code           BT5038
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1406
_journal_page_last               m1407
_journal_paper_doi               10.1107/S1600536809041464
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C19 H15 N4)2 [Co (N C S)4]'
_chemical_formula_moiety         '2(C19 H15 N4 +), C4 Co N4 S4 -'
_chemical_formula_sum            'C42 H30 Co N12 S4'
_chemical_formula_weight         889.99
_chemical_name_common
;
Bis(2,3,5-triphenyltetrazolium) tetrathiocyanatocobaltate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.810(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5667(2)
_cell_length_b                   49.7156(11)
_cell_length_c                   18.9036(7)
_cell_measurement_reflns_used    14264
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.38
_cell_volume                     8767.0(4)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997) and SORTAV (Blessing, 1987;
Blessing & Langs, 1987)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonus KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63412
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.375
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(<i>WinGX</i> routine Gaussian; Farrugia, 1999; Coppens <i>et al.</i>,
1965)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         15338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+4.6897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                8769
_reflns_number_total             15338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223618
_cod_database_fobs_code          2223618