Highly efficient Ru(ii)–alkylidene based Hoveyda–Grubbs catalysts for ring-closing metathesis reactions
Al-Enezi, Mariam Y.; John, Elizabeth; Ibrahim, Yehia A.; Al-Awadi, Nouria A.; RSC Advances 11 (2021) 37866–37876; doi:10.1039/D1RA07428H

data_7243969
_publ_section_title
;
 Highly efficient Ru(ii)--alkylidene based Hoveyda--Grubbs catalysts for
 ring-closing metathesis reactions
;
_journal_issue                   60
_journal_name_full               'RSC Advances'
_journal_page_first              37866
_journal_page_last               37876
_journal_paper_doi               10.1039/D1RA07428H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C44 H49 Cl4 N3 O4 Ru S'
_chemical_formula_weight         958.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.038(10)
_cell_length_b                   14.886(12)
_cell_length_c                   24.180(19)
_cell_measurement_reflns_used    355
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      14.83
_cell_volume                     4332(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1712
_diffrn_reflns_av_unetI/netI     0.1758
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24863
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.214
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       Block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3493
_reflns_number_total             7781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra07428h2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243969
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              22524