Synthesis of a Ru(II) Complex with a Naphthoquinone-Annelated Imidazole Ligand Exhibiting Proton-Responsive Redox and Luminescent Behavior
Shiga, Takuya; Tachibana, Minami; Oshio, Hiroki; Nihei, Masayuki; Inorganics 9 (2021) 24–; doi:10.3390/inorganics9040024

data_1562366
_publ_section_title
;
 Synthesis of a Ru(II) Complex with a Naphthoquinone-Annelated Imidazole
 Ligand Exhibiting Proton-Responsive Redox and Luminescent Behavior
;
_journal_issue                   4
_journal_name_full               Inorganics
_journal_page_first              24
_journal_paper_doi               10.3390/inorganics9040024
_journal_volume                  9
_journal_year                    2021
_chemical_formula_moiety
'2(C36 H24 N7 O2 Ru), 2(F6 P), 2(C4 H8 O2), C H4 O'
_chemical_formula_sum            'C40.5 H34 F6 N7 O4.5 P Ru'
_chemical_formula_weight         936.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 99.315(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.431(3)
_cell_length_b                   35.524(14)
_cell_length_c                   13.404(5)
_cell_measurement_reflns_used    1617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.29
_cell_volume                     3962(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.1510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.643
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9017
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1094P)^2^+2.9896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4890
_reflns_number_total             9017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Ru-NQ.cif
_cod_data_source_block           Ru-NQ
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40.50 H34 F6 N7 O4.50 P Ru'
_cod_database_code               1562366
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              58399
_shelx_hkl_checksum              92160