Crystal Structure of a Co(III) Complex with 2-Aminoethanethiol and Triethylenetetramine
KUROGI, Chika; YONEMURA, Toshiaki; X-ray Structure Analysis Online 35 (2019) 43–; doi:10.2116/xraystruct.35.43

data_1552779
_publ_section_title
;
 Crystal Structure of a Co(III) Complex with 2-Aminoethanethiol and
 Triethylenetetramine
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              43
_journal_paper_doi               10.2116/xraystruct.35.43
_journal_volume                  35
_journal_year                    2019
_chemical_formula_moiety         'C8 H24 Co N5 S, (C2 H5 O), Cl2'
_chemical_formula_sum            'C10 H29 Cl2 Co N5 O S'
_chemical_formula_weight         397.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.70(3)
_cell_angle_beta                 95.76(3)
_cell_angle_gamma                91.17(4)
_cell_formula_units_Z            2
_cell_length_a                   8.279(3)
_cell_length_b                   10.673(5)
_cell_length_c                   10.696(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.14
_cell_measurement_theta_min      15.02
_cell_volume                     849.9(6)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        WinAFC
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         3.089
_diffrn_standards_decay_%        -2.758
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             418.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.6283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3710
_reflns_number_total             3913
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35_43_1.txt
_cod_data_source_block           Co(aet)(trien)-EL2
_cod_database_code               1552779
_shelx_res_checksum              94454
_shelx_hkl_checksum              91657