Supramolecular Ruthenium‒Alkynyl Multicomponent Architectures: Engineering, Photophysical Properties, and Responsiveness to Nitroaromatics
Gatri, Rafik; Ouerfelli, Ines; Efrit, Mohamed Lofti; Serein-Spirau, Françoise; Lère-Porte, Jean-Pierre; Valvin, Pierre; Roisnel, Thierry; Bivaud, Sébastien; Akdas-Kilig, Huriye; Fillaut, Jean-Luc; Organometallics 33 (2014) 665–; doi:10.1021/om400811z

data_4082462
_publ_section_title
;
 Supramolecular Ruthenium--Alkynyl Multicomponent Architectures:
 Engineering, Photophysical Properties, and Responsiveness to
 Nitroaromatics
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              665
_journal_paper_doi               10.1021/om400811z
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C84 H83 Cl N6 O4 P4 Ru, C17 H11 N3 O3'
_chemical_formula_sum            'C101 H94 Cl N9 O7 P4 Ru'
_chemical_formula_weight         1806.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.879(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.632(3)
_cell_length_b                   17.4273(13)
_cell_length_c                   43.302(3)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.39
_cell_measurement_wavelength     0.71073
_cell_volume                     23906(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            104435
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         27329
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1193P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.241
_reflns_number_gt                12794
_reflns_number_total             27329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400811z_si_001.cif
_cod_data_source_block           RG33
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4082462