Aryl Appended Neutral and Cationic Half-sandwich Ruthenium(II)-NHC Complexes: Synthesis, Characterisation and Catalytic Applications
Ramaiah, Danaboyina; Viji, Mambattakkara; Tyagi, Nidhi; Naithani, Neeraj; New J. Chem. 41 (2017) 12736–12745; doi:10.1039/C7NJ02822A

data_7056604
_publ_section_title
;
 Aryl Appended Neutral and Cationic Half-sandwich Ruthenium(II)-NHC
 Complexes: Synthesis, Characterisation and Catalytic Applications
;
_journal_issue                   21
_journal_name_full               'New J. Chem.'
_journal_page_first              12736
_journal_page_last               12745
_journal_paper_doi               10.1039/C7NJ02822A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C27 H31 Cl F6 N3 P Ru'
_chemical_formula_weight         679.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-08 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.261(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.1612(11)
_cell_length_b                   12.5438(5)
_cell_length_c                   16.5284(6)
_cell_measurement_temperature    296(2)
_cell_volume                     5884.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24652
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.435
_exptl_absorpt_coefficient_mu    0.738
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.595
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1409P)^2^+20.5753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4847
_reflns_number_total             6018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02822a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7056604
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              5455