BODIPY-functionalized 1,10-phenanthroline as a long wavelength sensitizer for near-infrared emission of the ytterbium(iii) ion.
Kukoyi, Adedayo; Micheli, Eric A.; Liu, Beibei; He, Hongshan; May, P. Stanley; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13880–13887; doi:10.1039/c9dt02850a

data_7700879
_publ_section_title
;
 BODIPY-functionalized 1,10-phenanthroline as a long wavelength sensitizer
 for near-infrared emission of the ytterbium(iii) ion.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13880
_journal_page_last               13887
_journal_paper_doi               10.1039/c9dt02850a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C40 H42 B2 F4 N6 O2'
_chemical_formula_weight         736.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-13 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.6450(10)
_cell_angle_beta                 97.9850(10)
_cell_angle_gamma                105.6490(10)
_cell_formula_units_Z            2
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_cell_length_b                   10.6737(6)
_cell_length_c                   21.2322(13)
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.86
_cell_volume                     1828.00(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Phi and Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_number            19190
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'fine-focused sealed tube'
_exptl_absorpt_coefficient_mu    0.097
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
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_exptl_transmission_factor_min   0.973
_refine_diff_density_max         0.703
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7009
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_refine_ls_R_factor_all          0.0748
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_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^)+(0.0544P)^2^+0.7798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5021
_reflns_number_total             7009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02850a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7700879.cif.'
_cod_database_code               7700879
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              51448