Synthesis, Characterization, and Stereochemistry of Oxorhenium(V) Complexes with 2-Aminoethanethiolate
Takumi Konno; Yuichi Shimazaki; Masayuki Kawai; Masakazu Hirotsu; Inorganic Chemistry 40 (2001) 4250–4256; doi:10.1021/ic010326o

data_4320122
_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 Stereochemistry of Oxorhenium(V)
 Complexes with 2-Aminoethanethiolate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4250
_journal_page_last               4256
_journal_paper_doi               10.1021/ic010326o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C4 H12 Cl N2 O S2 Re '
_chemical_formula_sum            'C4 H12 Cl N2 O Re S2'
_chemical_formula_weight         389.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.729(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.839(1)
_cell_length_b                   10.0704(6)
_cell_length_c                   14.1075(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     971.16(16)
_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
_computing_structure_solution    'Direct Method (SIR92)'
_diffrn_ambient_temperature      291.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05369
_diffrn_orient_matrix_UB_12      -0.01967
_diffrn_orient_matrix_UB_13      0.06521
_diffrn_orient_matrix_UB_21      -0.00260
_diffrn_orient_matrix_UB_22      0.09686
_diffrn_orient_matrix_UB_23      0.01554
_diffrn_orient_matrix_UB_31      -0.13605
_diffrn_orient_matrix_UB_32      -0.00961
_diffrn_orient_matrix_UB_33      0.02314
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
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_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2548
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.171
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.667
_exptl_crystal_density_meas      ?
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.08
_refine_diff_density_min         -0.76
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.525
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0263
_refine_ls_shift/esd_max         0.0100
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0253
_reflns_number_observed          1879
_reflns_number_total             2358
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ic010326o_3.cif
_cod_data_source_block           4
_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) +
0.00002|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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        971.2(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C4 H12 Cl N2 O S2 Re '
_cod_database_code               4320122