Isomers in chlorido and alkoxido-substituted oxidorhenium(v) complexes: effects on catalytic epoxidation activity.
Schachner, Jörg A; Belaj, Ferdinand; Mösch-Zanetti, Nadia C; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11142–11149; doi:10.1039/d0dt02352c

data_7704994
_publ_section_title
;
 Isomers in chlorido and alkoxido-substituted oxidorhenium(v) complexes:
 effects on catalytic epoxidation activity.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11142
_journal_page_last               11149
_journal_paper_doi               10.1039/d0dt02352c
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         '2(C29 H27 Cl2 N O3 P Re), C2 H3 N'
_chemical_formula_sum            'C60 H57 Cl4 N3 O6 P2 Re2'
_chemical_formula_weight         1492.22
_chemical_name_common
'dichloro-(2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-pheno-lato-N,O)-oxo-triphenylphosphine-rhenium(V) acetonitrile solvate (2:1)'
_chemical_name_systematic
'dichloro-(2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-pheno-lato-N,O)-oxo-triphenylphosphine-rhenium(V) acetonitrile solvate (2:1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2018-07-10 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
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_cell_angle_gamma                64.3553(12)
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_cell_volume                     1385.85(10)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_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
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_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.199
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0208P)^2^+1.6254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7792
_reflns_number_total             8052
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7704994--7704996.cif.'
_cod_database_code               7704994
_shelx_estimated_absorpt_t_min   0.541
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