Tandem transfer hydrogenation–epoxidation of ketone substrates catalysed by alkene-tethered Ru(ii)–NHC complexes
Malan, Frederick P.; Singleton, Eric; van Rooyen, Petrus H.; Landman, Marilé; New Journal of Chemistry 43 (2019) 8472–; doi:10.1039/C9NJ01220F

data_7058344
_publ_section_title
;
 Tandem transfer hydrogenation--epoxidation of ketone substrates catalysed
 by alkene-tethered Ru(ii)--NHC complexes
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8472
_journal_paper_doi               10.1039/C9NJ01220F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C11 H18 Cl N2 O0.5'
_chemical_formula_weight         222.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-05-01 downloaded from the CCDC.
;
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_cell_volume                     2489.4(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_av_R_equivalents  0.0653
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_exptl_absorpt_coefficient_mu    0.280
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1205 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.9745.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       blade
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2098
_reflns_number_total             2565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01220f2.cif
_cod_data_source_block           mo_FMTest2_0ma_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058342--7058349.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14.67 H24 Cl1.33 N2.67 O0.67'
_cod_original_formula_weight         295.63
_cod_original_formula_units_Z            6
_cod_database_code               7058344
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2013-3
_shelx_res_checksum              66142