Three-Membered -SCoCH2 Chelate Ring Complex Formed by Photodecarboxylation Reaction of Optically Active trans(O)-[Co(edtda)(en)]Cl (edtda = Ethylenedithiodiacetate)
Toshiaki Yonemura; Kimi Shibuya; Tomoharu Ama; Hiroshi Kawaguchi; Ken-ichi Okamoto; Jinsai Hidaka; Takaji Yasui; Inorganic Chemistry 38 (1999) 3244–3247; doi:10.1021/ic981391+

data_4327667
_publ_section_title
;
 Three-Membered -SCoCH2 Chelate Ring Complex Formed by
 Photodecarboxylation Reaction of Optically Active
 trans(O)-[Co(edtda)(en)]Cl (edtda = Ethylenedithiodiacetate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3244
_journal_page_last               3247
_journal_paper_doi               10.1021/ic981391+
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C7 H16 Cl Co N2 O6 S2 '
_chemical_formula_sum            'C7 H16 Cl Co N2 O6 S2'
_chemical_formula_weight         382.73
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.401(1)
_cell_length_b                   14.782(1)
_cell_length_c                   15.160(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      11.0
_cell_volume                     2779.0(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    MolEN
_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       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4519
_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 7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1568.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.18
_refine_diff_density_min         0.00
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.0050
_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_obs         0.065
_reflns_number_observed          3058
_reflns_number_total             4519
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic9813912B_2.cif
_cod_data_source_block           trans(C,O)-[Co(CH2S(CH2)2SCH2COO)(en)]+(2)
_cod_depositor_comments
;
 Placing the _exptl_crystal_description data item into an unlooped context.

 Antanas Vaitkus,
 2017-07-16

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        2779.0(2)
_cod_original_formula_sum        'C7 H16 Cl Co N2 O6 S2 '
_cod_database_code               4327667