Structure and reactivity of sulfonamide- and acetate-chelated ruthenium alkylidene complexes
Sabbasani, Venkata R.; Yun, Sang Young; Lee, Daesung; Organic Chemistry Frontiers 3 (2016) 939–; doi:10.1039/C6QO00148C

data_1553458
_publ_section_title
;
 Structure and reactivity of sulfonamide- and acetate-chelated ruthenium
 alkylidene complexes
;
_journal_issue                   8
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              939
_journal_paper_doi               10.1039/C6QO00148C
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C42 H43 Cl2 N3 O4 Ru S'
_chemical_formula_weight         857.82
_chemical_name_common            vs_nts_ru2
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-04-03 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   40.354(8)
_cell_length_b                   40.354(8)
_cell_length_c                   14.657(3)
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      26.8495
_cell_measurement_theta_min      2.5113
_cell_volume                     20670(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART X2S
;
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            124295
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7956
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         10128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0660
_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^)+(0.1000P)^2^+0.7957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                7489
_reflns_number_total             10128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qo00148c2.cif
_cod_data_source_block           npm_vs_8c
_cod_original_cell_volume        20670.(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1553458
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              25019
_shelx_hkl_checksum              11257