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_1553456
_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            'C36 H46 Cl2 N2 O3 Ru'
_chemical_formula_weight         726.72
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-03 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.736(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.114(3)
_cell_length_b                   8.8782(10)
_cell_length_c                   20.665(3)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      17.0404
_cell_measurement_theta_min      2.5790
_cell_volume                     3552.0(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73671
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         1.052
_exptl_absorpt_coefficient_mu    0.628
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.097
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8105
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+25.4387P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6764
_reflns_number_total             8105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qo00148c2.cif
_cod_data_source_block           scan_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1553456
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.885
_shelxl_version_number           2013-2
_shelx_res_checksum              53702
_shelx_hkl_checksum              6399