Bioinspired Orientation of β-Substituents on Porphyrin Antenna Ligands Switches Ytterbium(III) NIR Emission with Thermosensitivity.
Ning, Yingying; Ke, Xian-Sheng; Hu, Ji-Yun; Liu, Yi-Wei; Ma, Fang; Sun, Hao-Ling; Zhang, Jun-Long; Inorganic chemistry 56 (2017) 1897–1905; doi:10.1021/acs.inorgchem.6b02481

data_4345083
_publ_section_title
;
 Bioinspired Orientation of \b-Substituents on Porphyrin Antenna Ligands
 Switches Ytterbium(III) NIR Emission with Thermosensitivity.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1897
_journal_page_last               1905
_journal_paper_doi               10.1021/acs.inorgchem.6b02481
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C14.5 H8.25 Co0.25 F5 N O3.25 P0.75 Yb0.25'
_chemical_formula_weight         424.69
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
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_cell_measurement_theta_max      27.9250
_cell_measurement_theta_min      3.3420
_cell_volume                     3783.2(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
SuperNova, Dual, Cu at zero, Atlas
;
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0341
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_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.973
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_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.902
_diffrn_source
;
SuperNova (Mo) X-ray Source
;
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0637P)^2^+4.0042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3230
_reflns_number_total             3546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02481_si_003.cif
_cod_data_source_block           exp_3209
_cod_depositor_comments
'Adding full bibliography for 4345083--4345084.cif.'
_cod_original_formula_sum        'C14.50 H8.25 Co0.25 F5 N O3.25 P0.75 Yb0.25'
_cod_database_code               4345083
_shelxl_version_number           2014-3
_shelx_res_checksum              28788
_shelx_hkl_checksum              26765