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_7702718
_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            'C18 H58 Cl6 N6 O26 Rh2 S6'
_chemical_formula_weight         1385.57
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.93(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.181(4)
_cell_length_b                   14.374(4)
_cell_length_c                   20.233(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      12.5
_cell_volume                     4973(2)
_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      298.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02084
_diffrn_orient_matrix_UB_12      -0.00382
_diffrn_orient_matrix_UB_13      -0.03715
_diffrn_orient_matrix_UB_21      0.05420
_diffrn_orient_matrix_UB_22      -0.00732
_diffrn_orient_matrix_UB_23      0.04108
_diffrn_orient_matrix_UB_31      -0.00690
_diffrn_orient_matrix_UB_32      -0.06908
_diffrn_orient_matrix_UB_33      -0.00230
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.131
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12212
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        -3.40
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2816.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       0.00003(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.572
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     578
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.0149
_refine_ls_shift/esd_mean        0.0008
_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         0.0347
_reflns_number_observed          6702
_reflns_number_total             11869
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b107933f.txt
_cod_data_source_block           '[3](ClO4)3(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        4973(1)
_cod_original_sg_symbol_H-M      'P 21/a       '
_cod_original_formula_sum        'C18 H58 Cl6 N6 O26 Rh2 S6 '
_cod_database_code               7702718