A Vanadium(III) Complex with Blue and NIR-II Spin-Flip Luminescence in Solution.
Dorn, Matthias; Kalmbach, Jens; Boden, Pit; Päpcke, Ayla; Gómez, Sandra; Förster, Christoph; Kuczelinis, Felix; Carrella, Luca M.; Büldt, Laura A; Bings, Nicolas H.; Rentschler, Eva; Lochbrunner, Stefan; González, Leticia; Gerhards, Markus; Seitz, Michael; Heinze, Katja; Journal of the American Chemical Society 142 (2020) 7947–7955; doi:10.1021/jacs.0c02122

data_4134743
_publ_section_title
;
 A Vanadium(III) Complex with Blue and NIR-II Spin-Flip Luminescence in
 Solution.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7947
_journal_page_last               7955
_journal_paper_doi               10.1021/jacs.0c02122
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C40 H43 F18 N13 P3 V'
_chemical_formula_weight         1191.72
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.88(3)
_cell_angle_beta                 96.38(3)
_cell_angle_gamma                91.60(3)
_cell_formula_units_Z            2
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_cell_length_b                   11.901(2)
_cell_length_c                   18.093(4)
_cell_measurement_reflns_used    23713
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.04
_cell_volume                     2455.9(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0416
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         28.426
_diffrn_reflns_theta_min         2.437
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  1.11737
_exptl_absorpt_correction_T_min  0.90264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.460
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12253
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+1.1293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9858
_reflns_number_total             12253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02122_si_002.cif
_cod_data_source_block           md39
_cod_depositor_comments          'Adding full bibliography for 4134743.cif.'
_cod_original_cell_volume        2456.0(9)
_cod_database_code               4134743
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              12024
_shelx_hkl_checksum              99668