Synthesis, characterisation and polynuclearisation reaction of trans(S)-[Co(aminothiolate-N,S )2(en)]-type cobalt(III) complexes with 2-aminoethanethiolate, L-cysteinate and D-penicillaminate
Yonemura, Toshiaki; Bai, Zhi-Ping; Okamoto, Ken-ichi; Ama, Tomoharu; Kawaguchi, Hiroshi; Yasui, Takaji; Hidaka, Jinsai; Journal of the Chemical Society, Dalton Transactions  (1999) 2151–; doi:10.1039/a809753d

data_7027228
_publ_section_title
;
 Synthesis, characterisation and polynuclearisation reaction of
 trans(S)-[Co(aminothiolate-N,S&#x200A;)2(en)]-type cobalt(III) complexes
 with 2-aminoethanethiolate, L-cysteinate and D-penicillaminate
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2151
_journal_paper_doi               10.1039/a809753d
_journal_year                    1999
_chemical_formula_moiety         'C6 H20 Cl Co N4 O4 S2 '
_chemical_formula_sum            'C6 H20 Cl Co N4 O4 S2'
_chemical_formula_weight         370.75
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_date             'Wed Mar 31 14:10:50 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5077(6)
_cell_length_b                   17.108(1)
_cell_length_c                   15.7022(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      10.0
_cell_volume                     2822.7(3)
_computing_cell_refinement       'Enraf Nonius CAD4 Diffractometer '
_computing_data_collection       'Enraf Nonius CAD4 Diffractometer'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w-\2q scan'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' Enraf Nonius sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4312
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.38
_refine_diff_density_min         -2.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.962
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     82
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0644
_reflns_number_observed          3878
_reflns_number_total             4312
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            809753dsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_calc_flags' tag replaced with '_atom_site_calc_flag' tag
as specified in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2822.7(2)
_cod_original_sg_symbol_H-M      'F d d 2      '
_cod_original_formula_sum        'C6 H20 Cl Co N4 O4 S2 '
_cod_database_code               7027228