Bis[<i>N</i>,<i>N</i>-dimethyl-1-(10<i>H</i>-pyrido[3,2-<i>b</i>][1,4]benzothiazin-10-yl)propan-2-aminium] tetrakis(thiocyanato-κ<i>N</i>)cobaltate(II)
Arunkashi, H. K.; Jeyaseelan, S.; Vepuri, Suresh Babu; Revanasiddappa, H. D.; Devarajegowda, H. C.; Acta Crystallographica Section E 66 (2010) m772–m773; doi:10.1107/S1600536810021367

data_2226712
_publ_section_title
;
 Bis[<i>N</i>,<i>N</i>-dimethyl-1-(10<i>H</i>-pyrido[3,2-<i>b</i>][1,4]benzothiazin-10-yl)propan-2-aminium]
 tetrakis(thiocyanato-\k<i>N</i>)cobaltate(II)
;
_journal_coeditor_code           WM2356
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m772
_journal_page_last               m773
_journal_paper_doi               10.1107/S1600536810021367
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C16 H20 N3 S)2 [Co (N C S)4]'
_chemical_formula_moiety         '2(C16 H20 N3 S +), C4 Co N4 S4 2-'
_chemical_formula_sum            'C36 H40 Co N10 S6'
_chemical_formula_weight         864.07
_chemical_melting_point          453
_chemical_name_systematic
;
Bis[<i>N</i>,<i>N</i>-dimethyl-1-(10<i>H</i>-pyrido[3,2-
<i>b</i>][1,4]benzothiazin-10-yl)propan-2-aminium]
tetrakis(thiocyanato-\k<i>N</i>)cobaltate(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.5570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2420(4)
_cell_length_b                   11.4357(2)
_cell_length_c                   14.5939(2)
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.76
_cell_measurement_theta_min      1.63
_cell_volume                     4165.78(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48347
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        30.76
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.8519
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0516P)^2^+2.3179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                4566
_reflns_number_total             6498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2356.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226712
_cod_database_fobs_code          2226712