Aggregation-Induced Emission-Active Ruthenium(II) Complex of 4,7-Dichloro Phenanthroline for Selective Luminescent Detection and Ribosomal RNA Imaging.
Sheet, Sanjoy Kumar; Sen, Bhaskar; Patra, Sumit Kumar; Rabha, Monosh; Aguan, Kripamoy; Khatua, Snehadrinarayan; ACS applied materials & interfaces 10 (2018) 14356–14366; doi:10.1021/acsami.7b19290

data_4515339
_publ_section_title
;
 Aggregation-Induced Emission-Active Ruthenium(II) Complex of 4,7-Dichloro
 Phenanthroline for Selective Luminescent Detection and Ribosomal RNA
 Imaging.
;
_journal_issue                   17
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              14356
_journal_page_last               14366
_journal_paper_doi               10.1021/acsami.7b19290
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C40 H29 Cl5 F12 N6 O P2 Ru'
_chemical_formula_weight         1177.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                94.893(5)
_cell_angle_beta                 72.856(5)
_cell_angle_gamma                105.008(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3355(6)
_cell_length_b                   13.5878(8)
_cell_length_c                   17.3077(10)
_cell_measurement_reflns_used    8695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.954
_cell_measurement_theta_min      3.124
_cell_volume                     2243.3(2)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29428
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.122
_diffrn_reflns_theta_min         3.298
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1245P)^2^+3.3464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8367
_reflns_number_total             10718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b19290_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4515339
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              39015
_shelx_hkl_checksum              20620