Synthesis and Photobiological Activity of Ru(II) Dyads Derived from Pyrrole-2-carboxylate Thionoesters.
Smithen, Deborah A.; Yin, Huimin; Beh, Michael H. R.; Hetu, Marc; Cameron, T. Stanley; McFarland, Sherri A.; Thompson, Alison; Inorganic chemistry 56 (2017) 4121–4132; doi:10.1021/acs.inorgchem.7b00072

data_4345629
_publ_section_title
;
 Synthesis and Photobiological Activity of Ru(II) Dyads Derived from
 Pyrrole-2-carboxylate Thionoesters.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4121
_journal_page_last               4132
_journal_paper_doi               10.1021/acs.inorgchem.7b00072
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C30.50 H32 F6 N5 O1.50 P Ru S '
_chemical_formula_sum            'C30.5 H32 F6 N5 O1.5 P Ru S'
_chemical_formula_weight         770.72
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.9710(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   21.9599(9)
_cell_length_b                   13.8939(4)
_cell_length_c                   24.2344(10)
_cell_measurement_reflns_used    20615
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.4
_cell_volume                     6647.4(4)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19764
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.54
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pinacoid
_exptl_crystal_F_000             3128.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7910
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0965P)^2^+2.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                6670
_reflns_number_total             7910
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7b00072_si_002.cif
_cod_data_source_block           '_Deb6'
_cod_original_formula_sum        'C30.50 H32 F6 N5 O1.50 P Ru S '
_cod_database_code               4345629