Varying Substituents and Solvents To Maximize the Luminescence from [Ru(trpy)(bpy)CN]+ Derivatives
Matthew A. Bork; Hunter B. Vibbert; David J. Stewart; Phillip E. Fanwick; David R. McMillin; Inorganic Chemistry 52 (2013) 12553–12560; doi:10.1021/ic4016367

data_4336573
_publ_contact_author_address
;       Department of Chemistry
        Purdue University
        560 Oval Dr.
        W. Lafayette
        IN 47907-2084
        USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Fanwick, Phillip E.'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Varying Substituents and Solvents To Maximize the Luminescence from
 [Ru(trpy)(bpy)CN]+ Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12553
_journal_page_last               12560
_journal_paper_doi               10.1021/ic4016367
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C32 H28 N7 O4 Ru1,F6 P1,H2 O1'
_chemical_formula_sum            'C32 H30 F6 N7 O5 P Ru'
_chemical_formula_weight         838.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             07-01-2013
_audit_creation_method           'SHELXL-2013 and local programs'
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_cell_angle_beta                 101.639(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.7766(15)
_cell_length_b                   8.8488(4)
_cell_length_c                   20.6900(7)
_cell_measurement_reflns_used    40310
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      63.332
_cell_measurement_theta_min      4.540
_cell_volume                     7132.6(5)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Collect (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF/PATTY (Burskens, et. al,. 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40310
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.332
_diffrn_reflns_theta_min         4.540
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    4.710
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       needle
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+20.6691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4949
_reflns_number_total             5691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4016367_si_002.cif
_cod_data_source_block           RUDDCN
_cod_database_code               4336573
_shelx_estimated_absorpt_t_min   0.484
_shelx_estimated_absorpt_t_max   0.704
_shelxl_version_number           2013-3
_shelx_res_checksum              76287