Photoswitchable Arene Ruthenium Complexes Containing o-Sulfonamide Azobenzene Ligands
Deo, Claire; Bogliotti, Nicolas; Métivier, Rémi; Retailleau, Pascal; Xie, Juan; Organometallics 34 (2015) 5775–; doi:10.1021/acs.organomet.5b00871

data_4088130
_publ_section_title
;
 Photoswitchable Arene Ruthenium Complexes Containing o-Sulfonamide
 Azobenzene Ligands
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5775
_journal_paper_doi               10.1021/acs.organomet.5b00871
_journal_volume                  34
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C31 H34 Cl N3 O2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C32 H36 Cl3 N3 O2 Ru S'
_chemical_formula_weight         734.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.451(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.973(4)
_cell_length_b                   22.520(11)
_cell_length_c                   9.158(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1599.2(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1657
_diffrn_reflns_av_unetI/netI     0.1835
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11370
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.865
_exptl_absorpt_coefficient_mu    0.840
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       platelet
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5396
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0808
_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^)+4.5278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.862
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                2978
_reflns_number_total             5396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00871_si_003.cif
_cod_data_source_block           complex14
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4088130
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              32578
_shelx_hkl_checksum              27182