Turning on Red and Near-Infrared Phosphorescence in Octahedral Complexes with Metalated Quinones
Aurélie Damas; Barbara Ventura; Jamal Moussa; Alessandra Degli Esposti; Lise-Marie Chamoreau; Andrea Barbieri; Hani Amouri; Inorganic Chemistry 51 (2012) 1739–1750; doi:10.1021/ic202021w

data_4328211
_publ_contact_author
;
  Hani Amouri
;
_publ_contact_author_email       hani.amouri@upmc.fr
_publ_contact_author_fax         '00 33 1 44 27 38 41'
_publ_contact_author_phone       '00 33 1 44 27 30 83'
_publ_section_title
;
 Turning on Red and Near-Infrared Phosphorescence in Octahedral Complexes
 with Metalated Quinones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1739
_journal_page_last               1750
_journal_paper_doi               10.1021/ic202021w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C36 H35 N4 O2 Ru2),(C F3 O3 S),0.5(H2 O)'
_chemical_formula_sum            'C37 H36 F3 N4 O5.5 Ru2 S'
_chemical_formula_weight         915.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.270(10)
_cell_angle_beta                 92.249(12)
_cell_angle_gamma                100.276(10)
_cell_formula_units_Z            4
_cell_length_a                   14.337(2)
_cell_length_b                   15.2172(11)
_cell_length_c                   18.279(3)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      4.5
_cell_volume                     3805.8(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66434
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       'plate needle'
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         17175
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1338P)^2^+5.6122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2501
_reflns_number_gt                9080
_reflns_number_total             17175
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic202021w_si_002_1.cif
_cod_data_source_block           mra79
_cod_original_cell_volume        3805.7(9)
_cod_original_formula_sum        'C37 H36 F3 N4 O5.50 Ru2 S'
_cod_database_code               4328211