Electronically tuneable orthometalated RuII–NHC complexes as efficient catalysts for C–C and C–N bond formations via borrowing hydrogen strategy
Illam, Praseetha Mathoor; Rit, Arnab; Catalysis Science & Technology 12 (2022) 67–74; doi:10.1039/D1CY01767E

data_1565172
_publ_section_title
;
 Electronically tuneable orthometalated RuII--NHC complexes as efficient
 catalysts for C--C and C--N bond formations via borrowing hydrogen
 strategy
;
_journal_issue                   1
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              67
_journal_page_last               74
_journal_paper_doi               10.1039/D1CY01767E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C20 H23 Br N4 O2 Ru'
_chemical_formula_weight         532.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-09 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2089(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   14.7128(5)
_cell_measurement_reflns_used    4575
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.68
_cell_volume                     2065.06(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       Block
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_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0237P)^2^+0.1388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2963
_reflns_number_total             3650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cy01767e2.cif
_cod_data_source_block           4NO2Tz
_cod_depositor_comments          'Adding full bibliography for 1565172.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565172
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              75140