<i>trans</i>-Bis(1,4-butanediamine)bis(isothiocyanato)cobalt(III) thiocyanate
Fujimoto, Kazuya; Nagata, Kiyonori; Suzuki, Honoh; Kanamori, Kan; Acta Crystallographica Section E 57 (2001) m470–m471; doi:10.1107/S1600536801015239

data_2200713
_publ_section_title
;
 <i>trans</i>-Bis(1,4-butanediamine)bis(isothiocyanato)cobalt(III)
 thiocyanate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m470
_journal_page_last               m471
_journal_paper_doi               10.1107/S1600536801015239
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (N C S)2 (C4 H12 N2)2] N C S'
_chemical_formula_moiety         'C10 H24 Co N6 S2 1+, C N S 1-'
_chemical_formula_sum            'C11 H24 Co N7 S3'
_chemical_formula_weight         409.48
_chemical_name_systematic
;
trans-bis(isothiocyanato)bis(1,4-butanediamine)cobalt(III) thiocyanate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.790(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.739(2)
_cell_length_b                   13.647(4)
_cell_length_c                   14.5479(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.99
_cell_measurement_theta_min      14.75
_cell_volume                     1841.1(7)
_computing_cell_refinement       'AFC-7R Diffractometer Control Software'
_computing_data_collection
'AFC-7R Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction        'AFC-7R Diffractometer Control Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0273
_diffrn_reflns_av_sigmaI/netI    .0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5653
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  .8314
_exptl_absorpt_correction_T_min  .7841
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .424
_refine_diff_density_min         -.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          .0587
_refine_ls_R_factor_gt           .0333
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^) + (0.0409P)^2^ + 0.8638P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0939
_reflns_number_gt                4027
_reflns_number_total             5371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6073.cif
_cod_data_source_block           I
_cod_original_cell_volume        1841.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200713
_cod_database_fobs_code          2200713