Methyl and phenyl substituent effects on the catalytic behavior of NHC ruthenium complexes
Perfetto, Alessandra; Bertolasi, Valerio; Costabile, Chiara; Paradiso, Veronica; Caruso, Tonino; Longo, Pasquale; Grisi, Fabia; RSC Adv. 6 (2016) 95793–; doi:10.1039/C6RA20608E

data_7226759
_publ_section_title
;
 Methyl and phenyl substituent effects on the catalytic behavior of NHC
 ruthenium complexes
;
_journal_issue                   98
_journal_name_full               'RSC Adv.'
_journal_page_first              95793
_journal_paper_doi               10.1039/C6RA20608E
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C47 H42 Cl N2 Rh, 1/2(C H2 Cl2)'
_chemical_formula_sum            'C47.5 H43 Cl2 N2 Rh'
_chemical_formula_weight         815.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-06-07 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.2790(19)
_cell_angle_beta                 103.210(3)
_cell_angle_gamma                91.676(2)
_cell_formula_units_Z            4
_cell_length_a                   11.6821(3)
_cell_length_b                   16.0026(6)
_cell_length_c                   22.6928(9)
_cell_measurement_reflns_used    44260
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.57
_cell_volume                     4119.4(3)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-2014/6 (Sheldrick, 2014), PARST(Nardelli, 1995), PLATON(Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44260
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.573
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       needle
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         16768
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+0.2029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10101
_reflns_number_total             16768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra20608e2.cif
_cod_data_source_block           Rh-24
_cod_original_formula_sum        'C47.50 H43 Cl2 N2 Rh'
_cod_database_code               7226759
_shelxl_version_number           2014/6
_shelx_res_checksum              73388