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_7056605
_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_absolute_configuration rm
_chemical_formula_moiety         'C25 H27 Cl N3 Ru, F6 P'
_chemical_formula_sum            'C25 H27 Cl F6 N3 P Ru'
_chemical_formula_weight         650.98
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-08 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.468(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3979(7)
_cell_length_b                   10.3168(5)
_cell_length_c                   19.7429(9)
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.24
_cell_volume                     2674.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_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  0.0728
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22321
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.551
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      1.616
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3837
_reflns_number_total             5261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02822a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_database_code               7056605
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2014-3
_shelx_res_checksum              8849