Cation-responsive turn-on fluorescence and absence of heavy atom effects of pyridyl-substituted triarylmethyl radicals.
Hattori, Yohei; Kimura, Shun; Kusamoto, Tetsuro; Maeda, Hiroaki; Nishihara, Hiroshi; Chemical communications (Cambridge, England) 54 (2018) 615–618; doi:10.1039/c7cc08568k

data_7121102
_publ_section_title
;
 Cation-responsive turn-on fluorescence and absence of heavy atom effects
 of pyridyl-substituted triarylmethyl radicals.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              615
_journal_page_last               618
_journal_paper_doi               10.1039/c7cc08568k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C37 H24 Cl7 N9 Nd O10'
_chemical_formula_sum            'C37 H24 Cl7 N9 Nd O10'
_chemical_formula_weight         1147.06
_chemical_name_systematic        '[Nd(tpyPyBTMprime)(NO3)2(H2O)](CH3CN)2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-03-03 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.929(3)
_cell_angle_beta                 67.150(3)
_cell_angle_gamma                68.829(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5288(7)
_cell_length_b                   13.8891(10)
_cell_length_c                   14.9538(11)
_cell_measurement_reflns_used    6832
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     2224.7(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16291
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.950
_refine_diff_density_min         -2.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^+4.8821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                8180
_reflns_number_total             8892
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cc08568k2.cif
_cod_data_source_block           160614NdTpy1
_cod_depositor_comments          'Adding full bibliography for 7121102.cif.'
_cod_database_code               7121102