Dramatic Effect of Ancillary NHC Ligand in the Highly Selective Catalytic Oxidative Carbon‒Carbon Multiple Bond Cleavage
Gupta, Suraj K.; Sahoo, Sandeep K.; Choudhury, Joyanta; Organometallics 35 (2016) 2462–; doi:10.1021/acs.organomet.6b00337

data_4088715
_publ_section_title
;
 Dramatic Effect of Ancillary NHC Ligand in the Highly Selective Catalytic
 Oxidative Carbon--Carbon Multiple Bond Cleavage
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2462
_journal_paper_doi               10.1021/acs.organomet.6b00337
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C24 H25 Cl F6 N3 P Ru'
_chemical_formula_weight         636.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.302(3)
_cell_length_b                   11.7107(18)
_cell_length_c                   25.039(4)
_cell_measurement_reflns_used    8065
_cell_measurement_temperature    160
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      2.35
_cell_volume                     5073.4(14)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_min         2.008
_exptl_absorpt_coefficient_mu    0.850
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         8065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+4.4062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7197
_reflns_number_total             8065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00337_si_002.cif
_cod_data_source_block           1-Cym
_cod_original_cell_volume        5073.4(13)
_cod_database_code               4088715
_shelxl_version_number           2014-1
_shelx_res_checksum              46118
_shelx_hkl_checksum              96977