(2-Aminoethanethiolato-<i>N</i>,<i>S</i>)bis(ethylenediamine-<i>N</i>,<i>N</i>')cobalt(III) dinitrate
Konno, Takumi; Yoshimura, Takashi; Hirotsu, Masakazu; Acta Crystallographica Section C 57 (2001) 538–539; doi:10.1107/S0108270101002773

data_2011979
_publ_section_title
;(2-Aminoethanethiolato-<i>N</i>,<i>S</i>)bis(ethylenediamine-<i>N</i>,<i>N</i>')cobalt(III)
 dinitrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              538
_journal_page_last               539
_journal_paper_doi               10.1107/S0108270101002773
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C2 H6 N S) (C2 H8 N2)2] (N O3)2'
_chemical_formula_moiety         'C6 H22 Co N5 S 2+, 2N O3 -'
_chemical_formula_sum            'C6 H22 Co N7 O6 S'
_chemical_formula_weight         379.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.780(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5090(10)
_cell_length_b                   12.8240(10)
_cell_length_c                   12.6350(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     1518.4(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .074
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3862
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        -.56
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  .770
_exptl_absorpt_correction_T_min  .688
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             792.00
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .18
_refine_diff_density_max         .30
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00038|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .041
_reflns_number_gt                2452
_reflns_number_total             3650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1442.cif
_cod_data_source_block           I
_cod_original_cell_volume        1518.4(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011979
_cod_database_fobs_code          2011979