#------------------------------------------------------------------------------
#$Date: 2025-07-30 08:51:54 +0300 (Wed, 30 Jul 2025) $
#$Revision: 301408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4519308
loop_
_publ_author_name
'Acharya, Nirmalya'
'Dey, Suvendu'
'Deka, Raktim'
'Ray, Debdas'
_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'
_computing_data_reduction        'Bruker SAINT'
_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       'φ and ω 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
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37570
_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
_exptl_crystal_size_min          0.385
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.0081(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_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/[σ²(Fo²)+(0.0563P)²+1.4435P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.72492(7) 0.59337(11) 0.28509(5) 0.0495(3) Uani 1 1 d . . . . .
N2 N 0.56711(8) 0.53220(13) 0.28900(6) 0.0578(4) Uani 1 1 d . . . . .
C2 C 0.79931(9) 0.62420(13) 0.28330(6) 0.0468(4) Uani 1 1 d . . . . .
C10 C 0.69633(9) 0.53547(13) 0.18952(6) 0.0486(4) Uani 1 1 d . . . . .
C4 C 0.77604(9) 0.57215(14) 0.18856(6) 0.0498(4) Uani 1 1 d . . . . .
C23 C 0.85442(9) 0.66639(13) 0.33487(6) 0.0476(4) Uani 1 1 d . . . . .
C9 C 0.67398(9) 0.54860(13) 0.23926(6) 0.0482(4) Uani 1 1 d . . . . .
C17 C 0.80573(9) 0.56529(15) 0.13859(6) 0.0533(4) Uani 1 1 d . . . . .
C26 C 0.95717(10) 0.74259(15) 0.43240(7) 0.0581(4) Uani 1 1 d . . . . .
C3 C 0.82557(9) 0.61598(14) 0.23532(6) 0.0506(4) Uani 1 1 d . . . . .
H3 H 0.8777 0.6409 0.2355 0.061 Uiso 1 1 calc R U . . .
C25 C 0.98042(11) 0.75349(16) 0.38457(7) 0.0598(4) Uani 1 1 d . . . . .
H19 H 1.0305 0.7863 0.3848 0.072 Uiso 1 1 calc R U . . .
C5 C 0.63849(10) 0.49191(15) 0.14342(7) 0.0578(4) Uani 1 1 d . . . . .
H5 H 0.6521 0.4857 0.1104 0.069 Uiso 1 1 calc R U . . .
C28 C 0.83217(10) 0.65569(17) 0.38337(7) 0.0609(5) Uani 1 1 d . . . . .
H22 H 0.7822 0.6226 0.3833 0.073 Uiso 1 1 calc R U . . .
C11 C 0.60321(11) 0.49206(16) 0.34115(7) 0.0590(4) Uani 1 1 d . . . . .
C8 C 0.59380(10) 0.51458(14) 0.24103(7) 0.0530(4) Uani 1 1 d . . . . .
C24 C 0.92926(10) 0.71559(15) 0.33657(7) 0.0556(4) Uani 1 1 d . . . . .
H18 H 0.9454 0.7232 0.3045 0.067 Uiso 1 1 calc R U . . .
C27 C 0.88267(12) 0.69320(18) 0.43162(7) 0.0685(5) Uani 1 1 d . . . . .
H21 H 0.8667 0.6854 0.4637 0.082 Uiso 1 1 calc R U . . .
C18 C 0.80411(10) 0.46276(17) 0.10986(7) 0.0627(5) Uani 1 1 d . . . . .
H29 H 0.7845 0.3955 0.1221 0.075 Uiso 1 1 calc R U . . .
C22 C 0.83728(11) 0.66393(17) 0.12011(7) 0.0635(5) Uani 1 1 d . . . . .
H25 H 0.8404 0.7329 0.1394 0.076 Uiso 1 1 calc R U . . .
C11A C 0.49552(10) 0.59177(15) 0.29014(7) 0.0589(4) Uani 1 1 d . . . . .
C16 C 0.55567(12) 0.52855(17) 0.37563(7) 0.0675(5) Uani 1 1 d . . . . .
C6 C 0.56328(10) 0.45917(16) 0.14695(7) 0.0625(5) Uani 1 1 d . . . . .
H6 H 0.5260 0.4298 0.1165 0.075 Uiso 1 1 calc R U . . .
C19 C 0.83144(12) 0.4600(2) 0.06325(8) 0.0739(6) Uani 1 1 d . . . . .
H28 H 0.8301 0.3909 0.0443 0.089 Uiso 1 1 calc R U . . .
C12A C 0.43824(11) 0.64524(17) 0.24818(9) 0.0704(5) Uani 1 1 d . . . . .
H12A H 0.4446 0.6467 0.2130 0.085 Uiso 1 1 calc R U . . .
C29 C 1.01188(12) 0.78012(19) 0.48264(8) 0.0720(5) Uani 1 1 d . . . . .
N3 N 1.05646(13) 0.8091(2) 0.52188(7) 0.1040(7) Uani 1 1 d . . . . .
C7 C 0.54137(10) 0.46933(16) 0.19602(7) 0.0607(4) Uani 1 1 d . . . . .
H7 H 0.4901 0.4447 0.1980 0.073 Uiso 1 1 calc R U . . .
C20 C 0.86044(12) 0.5585(2) 0.04483(8) 0.0822(7) Uani 1 1 d . . . . .
H27 H 0.8777 0.5566 0.0130 0.099 Uiso 1 1 calc R U . . .
C16A C 0.48724(11) 0.59109(17) 0.34328(8) 0.0673(5) Uani 1 1 d . . . . .
C21 C 0.86403(13) 0.6601(2) 0.07332(8) 0.0772(6) Uani 1 1 d . . . . .
H26 H 0.8846 0.7266 0.0611 0.093 Uiso 1 1 calc R U . . .
C12 C 0.67171(12) 0.42366(18) 0.35916(8) 0.0711(5) Uani 1 1 d . . . . .
H12 H 0.7021 0.3991 0.3356 0.085 Uiso 1 1 calc R U . . .
C13A C 0.37192(12) 0.69584(18) 0.26051(12) 0.0850(7) Uani 1 1 d . . . . .
H13A H 0.3326 0.7315 0.2330 0.102 Uiso 1 1 calc R U . . .
C15A C 0.41858(15) 0.6444(2) 0.35445(11) 0.0871(7) Uani 1 1 d . . . . .
H15A H 0.4117 0.6452 0.3895 0.105 Uiso 1 1 calc R U . . .
C15 C 0.58020(16) 0.4981(2) 0.43010(9) 0.0906(7) Uani 1 1 d . . . . .
H15 H 0.5505 0.5232 0.4539 0.109 Uiso 1 1 calc R U . . .
C14 C 0.64797(17) 0.4315(3) 0.44865(9) 0.1025(9) Uani 1 1 d . . . . .
H14 H 0.6642 0.4114 0.4852 0.123 Uiso 1 1 calc R U . . .
C14A C 0.36220(15) 0.6951(2) 0.31243(13) 0.0948(8) Uani 1 1 d . . . . .
H14A H 0.3164 0.7298 0.3192 0.114 Uiso 1 1 calc R U . . .
C13 C 0.69323(14) 0.3932(2) 0.41341(9) 0.0902(7) Uani 1 1 d . . . . .
H13 H 0.7386 0.3465 0.4267 0.108 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C9 118.25(13) . . ?
C11 N2 C11A 108.35(14) . . ?
C11 N2 C8 127.78(14) . . ?
C11A N2 C8 123.83(14) . . ?
N1 C2 C3 121.98(14) . . ?
N1 C2 C23 116.59(13) . . ?
C3 C2 C23 121.42(13) . . ?
C5 C10 C9 119.32(14) . . ?
C5 C10 C4 123.47(14) . . ?
C9 C10 C4 117.16(14) . . ?
C3 C4 C10 118.03(14) . . ?
C3 C4 C17 119.84(14) . . ?
C10 C4 C17 122.13(14) . . ?
C24 C23 C28 117.87(15) . . ?
C24 C23 C2 121.85(14) . . ?
C28 C23 C2 120.28(14) . . ?
N1 C9 C10 123.19(13) . . ?
N1 C9 C8 118.51(14) . . ?
C10 C9 C8 118.30(14) . . ?
C18 C17 C22 118.48(16) . . ?
C18 C17 C4 122.11(16) . . ?
C22 C17 C4 119.41(15) . . ?
C25 C26 C27 119.56(16) . . ?
C25 C26 C29 119.40(16) . . ?
C27 C26 C29 121.01(16) . . ?
C4 C3 C2 121.35(14) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C24 C25 C26 119.77(16) . . ?
C24 C25 H19 120.1 . . ?
C26 C25 H19 120.1 . . ?
C6 C5 C10 120.57(16) . . ?
C6 C5 H5 119.7 . . ?
C10 C5 H5 119.7 . . ?
C27 C28 C23 121.17(16) . . ?
C27 C28 H22 119.4 . . ?
C23 C28 H22 119.4 . . ?
C12 C11 N2 129.30(17) . . ?
C12 C11 C16 122.32(18) . . ?
N2 C11 C16 108.33(17) . . ?
C7 C8 N2 119.59(14) . . ?
C7 C8 C9 120.06(15) . . ?
N2 C8 C9 120.30(14) . . ?
C25 C24 C23 121.58(15) . . ?
C25 C24 H18 119.2 . . ?
C23 C24 H18 119.2 . . ?
C28 C27 C26 120.05(16) . . ?
C28 C27 H21 120.0 . . ?
C26 C27 H21 120.0 . . ?
C19 C18 C17 120.47(19) . . ?
C19 C18 H29 119.8 . . ?
C17 C18 H29 119.8 . . ?
C21 C22 C17 120.42(19) . . ?
C21 C22 H25 119.8 . . ?
C17 C22 H25 119.8 . . ?
C12A C11A C16A 121.48(17) . . ?
C12A C11A N2 129.78(17) . . ?
C16A C11A N2 108.73(16) . . ?
C15 C16 C11 118.5(2) . . ?
C15 C16 C16A 133.8(2) . . ?
C11 C16 C16A 107.67(16) . . ?
C5 C6 C7 120.49(16) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H28 119.8 . . ?
C18 C19 H28 119.8 . . ?
C13A C12A C11A 117.7(2) . . ?
C13A C12A H12A 121.1 . . ?
C11A C12A H12A 121.1 . . ?
N3 C29 C26 178.5(2) . . ?
C8 C7 C6 121.20(16) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C21 C20 C19 119.98(18) . . ?
C21 C20 H27 120.0 . . ?
C19 C20 H27 120.0 . . ?
C11A C16A C15A 119.2(2) . . ?
C11A C16A C16 106.90(16) . . ?
C15A C16A C16 133.9(2) . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H26 119.9 . . ?
C22 C21 H26 119.9 . . ?
C13 C12 C11 117.4(2) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C14A C13A C12A 121.7(2) . . ?
C14A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
C14A C15A C16A 118.5(2) . . ?
C14A C15A H15A 120.8 . . ?
C16A C15A H15A 120.8 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C15A C14A C13A 121.4(2) . . ?
C15A C14A H14A 119.3 . . ?
C13A C14A H14A 119.3 . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.3249(19) . ?
N1 C9 1.3636(19) . ?
N2 C11 1.392(2) . ?
N2 C11A 1.404(2) . ?
N2 C8 1.423(2) . ?
C2 C3 1.408(2) . ?
C2 C23 1.486(2) . ?
C10 C5 1.416(2) . ?
C10 C9 1.421(2) . ?
C10 C4 1.425(2) . ?
C4 C3 1.367(2) . ?
C4 C17 1.487(2) . ?
C23 C24 1.383(2) . ?
C23 C28 1.387(2) . ?
C9 C8 1.430(2) . ?
C17 C18 1.388(2) . ?
C17 C22 1.391(2) . ?
C26 C25 1.380(2) . ?
C26 C27 1.384(2) . ?
C26 C29 1.442(2) . ?
C3 H3 0.9300 . ?
C25 C24 1.377(2) . ?
C25 H19 0.9300 . ?
C5 C6 1.357(2) . ?
C5 H5 0.9300 . ?
C28 C27 1.375(2) . ?
C28 H22 0.9300 . ?
C11 C12 1.383(3) . ?
C11 C16 1.402(2) . ?
C8 C7 1.362(2) . ?
C24 H18 0.9300 . ?
C27 H21 0.9300 . ?
C18 C19 1.382(2) . ?
C18 H29 0.9300 . ?
C22 C21 1.381(3) . ?
C22 H25 0.9300 . ?
C11A C12A 1.391(3) . ?
C11A C16A 1.396(3) . ?
C16 C15 1.387(3) . ?
C16 C16A 1.435(3) . ?
C6 C7 1.398(2) . ?
C6 H6 0.9300 . ?
C19 C20 1.370(3) . ?
C19 H28 0.9300 . ?
C12A C13A 1.375(3) . ?
C12A H12A 0.9300 . ?
C29 N3 1.138(2) . ?
C7 H7 0.9300 . ?
C20 C21 1.372(3) . ?
C20 H27 0.9300 . ?
C16A C15A 1.411(3) . ?
C21 H26 0.9300 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13A C14A 1.374(4) . ?
C13A H13A 0.9300 . ?
C15A C14A 1.370(4) . ?
C15A H15A 0.9300 . ?
C15 C14 1.364(4) . ?
C15 H15 0.9300 . ?
C14 C13 1.396(4) . ?
C14 H14 0.9300 . ?
C14A H14A 0.9300 . ?
C13 H13 0.9300 . ?
