A redox-switchable ring-closing metathesis catalyst
Lastovickova, Dominika N.; Teator, Aaron J.; Shao, Huiling; Liu, Peng; Bielawski, Christopher W.; Inorganic Chemistry Frontiers 4 (2017) 1525–; doi:10.1039/C7QI00018A

data_4349665
_publ_section_title
;
 A redox-switchable ring-closing metathesis catalyst
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1525
_journal_paper_doi               10.1039/C7QI00018A
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C39 H38 Cl2 N2 O3 Ru1, C4 H8 O1'
_chemical_formula_sum            'C43 H46 Cl2 N2 O4 Ru'
_chemical_formula_weight         826.79
_chemical_name_common            'NQHG2 (2)'
_chemical_name_systematic        NQHG2
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-11-22 deposited with the CCDC.
2017-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.14(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.380(7)
_cell_length_b                   21.58(2)
_cell_length_c                   11.072(10)
_cell_measurement_reflns_used    700
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.8
_cell_measurement_theta_min      25.2
_cell_volume                     1892(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40249
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         69.056
_diffrn_reflns_theta_min         6.937
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor.  T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 2596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                6006
_reflns_number_total             6894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00018a2.cif
_cod_data_source_block           NQHG2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4349665
_shelxl_version_number           2014-3
_shelx_res_checksum              18940
_shelx_hkl_checksum              64744