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_1553453
_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            'C48 H53 Cl2 N3 O6 Ru S'
_chemical_formula_weight         971.96
_chemical_name_common            ru_nts_coord_diester_7a
_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   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                 97.469(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4973(10)
_cell_length_b                   40.566(6)
_cell_length_c                   26.516(4)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      24.9088
_cell_measurement_theta_min      2.1493
_cell_volume                     9063(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_av_unetI/netI     0.1867
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63204
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         18377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                8671
_reflns_number_total             18377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qo00148c2.cif
_cod_data_source_block           I
_cod_original_cell_volume        9063.(2)
_cod_database_code               1553453