Supramolecule-Originated Emission: A Room-Temperature Phosphorescence 2D Ionic H-Bond Network from Nonemissive Aliphatic Derivatives.
Xu, Wei; Liu, Huan; Mei, Fen; Fu, Yanyan; Cao, Huimin; He, Qingguo; Cheng, Jiangong; ACS applied materials & interfaces 13 (2021) 61528–61535; doi:10.1021/acsami.1c18441

data_4519196
_publ_section_title
;
 Supramolecule-Originated Emission: A Room-Temperature Phosphorescence 2D
 Ionic H-Bond Network from Nonemissive Aliphatic Derivatives.
;
_journal_issue                   51
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              61528
_journal_page_last               61535
_journal_paper_doi               10.1021/acsami.1c18441
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C9 H16 F3 N O2'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                63.123(3)
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_cell_length_b                   9.4619(11)
_cell_length_c                   22.005(3)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      55.048
_cell_measurement_theta_min      4.862
_cell_volume                     1742.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      192(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       prismatic
_exptl_crystal_F_000             720
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         6469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0646
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_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.6587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5038
_reflns_number_total             6469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c18441_si_003.cif
_cod_data_source_block           mo_d8v20226_0m
_cod_depositor_comments
;

2025-07-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C27 H48 F9 N3 O6'
_cod_original_formula_weight         681.68
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1742.4(4)
_cod_database_code               4519196
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2013-4
_shelx_res_checksum              50526
_shelx_hkl_checksum              71567