Aryl-Decorated Ru(II) Polypyridyl-type Photosensitizer Approaching NIR Emission with Microsecond Excited State Lifetimes.
Schlotthauer, Tina; Suchland, Benedikt; Görls, Helmar; Parada, Giovanny A.; Hammarström, Leif; Schubert, Ulrich S.; Jäger, Michael; Inorganic chemistry 55 (2016) 5405–5416; doi:10.1021/acs.inorgchem.6b00420

data_4347647
_publ_section_title
;
 Aryl-Decorated Ru(II) Polypyridyl-type Photosensitizer Approaching NIR
 Emission with Microsecond Excited State Lifetimes.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5405
_journal_page_last               5416
_journal_paper_doi               10.1021/acs.inorgchem.6b00420
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C49 H39 Br N6 Ru, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C51 H43 Br Cl4 F12 N6 P2 Ru'
_chemical_formula_weight         1352.63
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.160(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5681(3)
_cell_length_b                   22.8080(5)
_cell_length_c                   20.9948(5)
_cell_measurement_temperature    133(2)
_cell_volume                     5483.3(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25485
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+28.5981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                9769
_reflns_number_total             12137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00420_si_002.cif
_cod_data_source_block           FO5060
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347647