Bis(tetraethylammonium) bis[<i>N</i>-(2-mercaptobenzoyl)-1,3-benzothiazole-2-carboxamidato]cobaltate(III) chloride
Frome, Michelle J.; Cooper, Lisa E.; Lewis, Breia J.; Ferguson, Michael J.; Daley, Christopher J. A.; Acta Crystallographica Section E 62 (2006) m555–m557; doi:10.1107/S1600536806005356

data_2208406
_publ_section_title
;Bis(tetraethylammonium)
 bis[<i>N</i>-(2-mercaptobenzoyl)-1,3-benzothiazole-2-carboxamidato]cobaltate(III)
 chloride
;
_journal_coeditor_code           RZ2004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m555
_journal_page_last               m557
_journal_paper_doi               10.1107/S1600536806005356
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C8 H20 N) [Co (C30 H16 N4 O4 S4)2] Cl'
_chemical_formula_moiety         '2C8 H20 N +, C30 H16 Co N4 O4 S4 -, Cl -'
_chemical_formula_sum            'C46 H56 Cl Co N6 O4 S4'
_chemical_formula_weight         979.59
_chemical_name_systematic
;
Bis(tetraethylammonium)
bis[N-(2-mercaptobenzoyl)-1,3-benzothiazole-2-carboxamidato]cobaltate(III)
chloride
;
_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'
_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                 92.435(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.807(3)
_cell_length_b                   17.423(2)
_cell_length_c                   13.4721(18)
_cell_measurement_reflns_used    4197
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.14
_cell_volume                     4645.0(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35571
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0609P)^2^+1.9315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                6275
_reflns_number_total             9543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4644.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208406
_cod_database_fobs_code          2208406