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_7049839
_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         'C24 H28 Cl N2 O7 Re'
_chemical_formula_sum            'C24 H28 Cl N2 O7 Re'
_chemical_formula_weight         678.13
_chemical_name_common
chloro-bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-6-methoxyphenolato]-oxo-rhenium(V)
_chemical_name_systematic
chloro-bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-6-methoxyphenolato]-oxo-rhenium(V)
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2017-07-17 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0099(11)
_cell_angle_gamma                90
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_cell_length_b                   11.4206(4)
_cell_length_c                   21.6403(6)
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_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.59
_cell_volume                     2460.47(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
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_diffrn_ambient_temperature      100(2)
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_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  0.0231
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       13
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.781
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; 5471 Friedel pairs'
_refine_ls_abs_structure_Flack   0.416(10)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0233
_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^)+4.7806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0487
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10924
_reflns_number_total             11405
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           BB13
_cod_depositor_comments
'Adding full bibliography for 7049837--7049841.cif.'
_cod_database_code               7049839
_shelx_estimated_absorpt_t_min   0.429
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_shelxl_version_number           2014/6
_shelx_res_checksum              12119