Rhodium(iii) complexes with thiolate and thioether ligands derived from fac(S)-[Rh(aet)3] (aet = 2-aminoethanethiolate): selective formation, characterization and properties
Hirotsu, Masakazu; Kobayashi, Atsushi; Yoshimura, Takashi; Konno, Takumi; Journal of the Chemical Society, Dalton Transactions  (2002) 878–; doi:10.1039/b107933f

data_7702717
_publ_section_title
;
 Rhodium(iii) complexes with thiolate and thioether ligands derived from
 fac(S)-[Rh(aet)3] (aet = 2-aminoethanethiolate): selective formation,
 characterization and properties
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              878
_journal_paper_doi               10.1039/b107933f
_journal_year                    2002
_chemical_formula_sum            'C8 H24 Cl2 N3 O9 Rh S3'
_chemical_formula_weight         576.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.413(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.368(2)
_cell_length_b                   16.306(2)
_cell_length_c                   13.167(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1998.7(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      293.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01703
_diffrn_orient_matrix_UB_12      -0.02030
_diffrn_orient_matrix_UB_13      -0.06930
_diffrn_orient_matrix_UB_21      0.00048
_diffrn_orient_matrix_UB_22      -0.05776
_diffrn_orient_matrix_UB_23      0.02555
_diffrn_orient_matrix_UB_31      -0.10607
_diffrn_orient_matrix_UB_32      -0.00352
_diffrn_orient_matrix_UB_33      -0.01965
_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  0.011
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5032
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        -3.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.0039(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.574
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         0.0402
_refine_ls_shift/esd_mean        0.0016
_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         0.0248
_reflns_number_observed          4095
_reflns_number_total             4753
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b107933f.txt
_cod_data_source_block           '[1](ClO4)2(H2O)'
_cod_depositor_comments
;
The following automatic conversions were performed:

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

data item '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to 'w =
1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1998.6(4)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C8 H24 Cl2 N3 O9 Rh S3 '
_cod_database_code               7702717