Stereoisomers and functional groups in oxidorhenium(v) complexes: effects on catalytic activity.
Schachner, J. A.; Berner, B.; Belaj, F.; Mösch-Zanetti, N C; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8106–8115; doi:10.1039/c9dt01352k

data_7049841
_publ_section_title
;
 Stereoisomers and functional groups in oxidorhenium(v) complexes: effects
 on catalytic activity.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8106
_journal_page_last               8115
_journal_paper_doi               10.1039/c9dt01352k
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C12 H14 Cl3 N O4 Re, C16 H36 N'
_chemical_formula_sum            'C28 H50 Cl3 N2 O4 Re'
_chemical_formula_weight         771.25
_chemical_name_common
'tetra(n-butyl)ammonium trichloro-[2-(4,4-dimethyl-4,5-di-hydro-1,3-oxazol-2-yl)-6-methoxyphenolato-N,O]-oxo-rhenate(V)'
_chemical_name_systematic
'tetra(n-butyl)ammonium trichloro-[2-(4,4-dimethyl-4,5-di-hydro-1,3-oxazol-2-yl)-6-methoxyphenolato-N,O]-oxo-rhenate(V)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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;
2018-06-21 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.1943(3)
_cell_length_c                   16.4089(5)
_cell_measurement_reflns_used    9479
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      2.70
_cell_volume                     3358.37(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_number            45431
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_exptl_absorpt_coefficient_mu    3.890
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 4213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         9763
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0117P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0361
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                9122
_reflns_number_total             9763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01352k2.cif
_cod_data_source_block           BB10B
_cod_depositor_comments
'Adding full bibliography for 7049837--7049841.cif.'
_cod_database_code               7049841
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.697
_shelxl_version_number           2014/6
_shelx_res_checksum              49065