Synthesis, Characterization, and Chiral Behavior of S-Bridged CoIIIPtIICoIII Trinuclear Complexes Composed of Bis(thiolato)-Type Octahedral Units cis(S)-[Co(aet)2(en)]+ and/or trans(N)-[Co(d-pen-N,O,S)2]- (aet = 2-Aminoethanethiolate, d-pen =d-Penicillaminate)
Hirokazu Honda; Takashi Yoshimura; Masakazu Hirotsu; Tatsuya Kawamoto; Takumi Konno; Inorganic Chemistry 41 (2002) 2229–2237; doi:10.1021/ic010696c

data_4317843
_publ_contact_author
;
Takumi Konno
Department of Chemistry, Graduate School of Science, Osaka University,
Toyonaka, Osaka 560-0043, Japan
;
_publ_contact_author_email       ' konno@ch.wani.osaka-u.ac.jp'
_publ_contact_author_fax         '+ 81-6-6850-5785'
_publ_contact_author_phone       '+ 81-6-6850-5765'
_publ_section_title
;
 Synthesis, Characterization, and Chiral Behavior of S-Bridged
 CoIIIPtIICoIII Trinuclear Complexes Composed of Bis(thiolato)-Type
 Octahedral Units cis(S)-[Co(aet)2(en)]+ and/or
 trans(N)-[Co(d-pen-N,O,S)2]- (aet = 2-Aminoethanethiolate, d-pen
 =d-Penicillaminate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2229
_journal_page_last               2237
_journal_paper_doi               10.1021/ic010696c
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C16 H50 Cl2 Co2 N6 O10 Pt S4'
_chemical_formula_weight         998.71
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.45(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.836(2)
_cell_length_b                   20.214(1)
_cell_length_c                   10.622(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      13.9
_cell_volume                     1682.0(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      291.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04993
_diffrn_orient_matrix_UB_12      0.04544
_diffrn_orient_matrix_UB_13      -0.00646
_diffrn_orient_matrix_UB_21      0.01115
_diffrn_orient_matrix_UB_22      -0.00131
_diffrn_orient_matrix_UB_23      -0.09355
_diffrn_orient_matrix_UB_31      -0.11695
_diffrn_orient_matrix_UB_32      -0.01952
_diffrn_orient_matrix_UB_33      -0.00875
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4265
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        2.83
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             996.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.97
_refine_diff_density_min         -1.36
_refine_ls_extinction_coef       0.0283(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.372
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         0.0190
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0401
_reflns_number_observed          3573
_reflns_number_total             3990
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ic010696c_3.cif
_cod_data_source_block           DLD-[4]Cl2.6H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|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) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1682.0(4)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C16 H50 Cl2 Co2 N6 O10 Pt S4 '
_cod_database_code               4317843