Molecular-Level Understanding of Dual-RTP via Host-Sensitized Multiple Triplet-to-Triplet Energy Transfers and Data Security Application
Acharya, Nirmalya; Dey, Suvendu; Deka, Raktim; Ray, Debdas; ACS Omega 7 (2022) 3722–3730; doi:10.1021/acsomega.1c06390

data_4519308
_publ_section_title
;
 Molecular-Level Understanding of Dual-RTP via Host-Sensitized Multiple
 Triplet-to-Triplet Energy Transfers and Data Security Application
;
_journal_issue                   4
_journal_name_full               'ACS Omega'
_journal_page_first              3722
_journal_page_last               3730
_journal_paper_doi               10.1021/acsomega.1c06390
_journal_volume                  7
_journal_year                    2022
_chemical_formula_sum            'C34 H21 N3'
_chemical_formula_weight         471.54
_chemical_name_systematic        CQN2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.9000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9883(4)
_cell_length_b                   11.5454(3)
_cell_length_c                   25.4733(6)
_cell_measurement_reflns_used    7848
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      7848
_cell_volume                     4828.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         1.948
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.469
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_refine_diff_density_max         0.186
_refine_diff_density_min         -0.154
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_refine_ls_extinction_coef       0.0081(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0563P)^2^+1.4435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3443
_reflns_number_total             4935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c06390_si_003.cif
_cod_data_source_block           CQN2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2025-07-30
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C34 H21 N3 C34 H21 N3'
_cod_database_code               4519308
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              20113
_shelx_hkl_checksum              14762