Ethanol Oxidation by Imidorhenium(V) Complexes: Formation of Amidorhenium(III) Complexes
Annette L. Suing; Charlotte R. Dewan; Peter S. White; H. Holden Thorp; Inorganic Chemistry 39 (2000) 6080–6085; doi:10.1021/ic0007299

data_4321700
_publ_section_title
;
 Ethanol Oxidation by Imidorhenium(V) Complexes: Formation of
 Amidorhenium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6080
_journal_page_last               6085
_journal_paper_doi               10.1021/ic0007299
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'Re P6 Cl C61 H58 N2 O F12 '
_chemical_formula_sum            'C61 H58 Cl F12 N2 O P6 Re'
_chemical_formula_weight         1470.61
_chemical_name_systematic        ?
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                102.370(20)
_cell_angle_beta                 107.688(17)
_cell_angle_gamma                114.408(20)
_cell_formula_units_Z            1
_cell_length_a                   11.340(3)
_cell_length_b                   13.134(4)
_cell_length_c                   13.3796(25)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    193
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      15.00
_cell_volume                     1590.8(9)
_computing_cell_refinement       DIFRAC
_computing_data_collection       DIFRAC
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Rigaku AFC-6    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    2.20
_exptl_absorpt_correction_T_max  0.6176
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_F_000             735.74
_exptl_crystal_size_max          0.35
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_exptl_crystal_size_min          0.30
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_refine_diff_density_min         -12.10
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          5587
_reflns_number_total             5615
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic0007299_2.cif
_cod_data_source_block           c95046
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0005F^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^(F)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1590.7(6)
_cod_original_formula_sum        'Re P6 Cl C61 H58 N2 O F12 '
_cod_database_code               4321700