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_4321702
_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 Cl3 C59 H55 F12 N '
_chemical_formula_sum            'C59 H55 Cl3 F12 N P6 Re'
_chemical_formula_weight         1484.47
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   22.3075(10)
_cell_length_b                   23.1272(10)
_cell_length_c                   23.3584(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    193
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.50
_cell_volume                     12050.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/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       'Bruker SMART '
_diffrn_measurement_method       'Omega scan    '
_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  0.040
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            66372
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    2.39
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             5926.42
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.83
_refine_diff_density_min         -0.94
_refine_ls_goodness_of_fit_obs   2.77
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         8251
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.061
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.047
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          8296
_reflns_number_total             10663
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic0007299_4.cif
_cod_data_source_block           c97079
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Re P6 Cl3 C59 H55 F12 N '
_cod_database_code               4321702