#------------------------------------------------------------------------------
#$Date: 2022-02-03 23:25:00 +0200 (Thu, 03 Feb 2022) $
#$Revision: 272480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519309.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_4519309
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        CQN1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.838(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4935(5)
_cell_length_b                   23.625(2)
_cell_length_c                   18.7705(19)
_cell_measurement_reflns_used    479
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      3.49
_cell_volume                     2434.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0687
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45256
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.037
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            palegreen
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       cubic
_exptl_crystal_F_000             984.0
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.384
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0095(17)
_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   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0773
_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)+(0.0754P)²+2.9985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3390
_reflns_number_total             4985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c06390_si_002.cif
_cod_data_source_block           CQN1
_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.

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' 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 
;
_cod_original_cell_volume        2434.86(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519309
_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   0.963
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.8872(4) 0.52856(10) 0.74655(13) 0.0392(6) Uani 1 1 d . . . . .
N2 N 0.8335(5) 0.41297(10) 0.73308(14) 0.0433(6) Uani 1 1 d . . . . .
C9 C 0.7128(5) 0.51033(12) 0.69915(16) 0.0385(7) Uani 1 1 d . . . . .
C10 C 0.5602(5) 0.54728(12) 0.65794(16) 0.0378(7) Uani 1 1 d . . . . .
C4 C 0.5968(5) 0.60650(13) 0.66912(16) 0.0394(7) Uani 1 1 d . . . . .
C17 C 0.4673(6) 0.65226(13) 0.62827(17) 0.0415(7) Uani 1 1 d . . . . .
C2 C 0.9067(6) 0.58326(12) 0.75894(16) 0.0400(7) Uani 1 1 d . . . . .
C5 C 0.3817(6) 0.52272(14) 0.60995(17) 0.0447(8) Uani 1 1 d . . . . .
C23 C 1.0872(6) 0.60151(13) 0.81455(16) 0.0414(7) Uani 1 1 d . . . . .
C11 C 0.8800(6) 0.41520(13) 0.80683(18) 0.0444(8) Uani 1 1 d . . . . .
C8 C 0.6835(6) 0.45031(13) 0.69190(17) 0.0410(7) Uani 1 1 d . . . . .
C3 C 0.7633(6) 0.62302(13) 0.72027(17) 0.0448(8) Uani 1 1 d . . . . .
H3 H 0.7830 0.6614 0.7300 0.054 Uiso 1 1 calc R U . . .
C11A C 0.9777(6) 0.37011(12) 0.70526(18) 0.0439(8) Uani 1 1 d . . . . .
N3 N 0.0520(7) 0.57555(15) 0.5357(2) 0.0777(11) Uani 1 1 d . . . . .
C16A C 1.1248(6) 0.34753(13) 0.7608(2) 0.0492(8) Uani 1 1 d . . . . .
C16 C 1.0630(6) 0.37644(13) 0.82526(19) 0.0493(8) Uani 1 1 d . . . . .
C24 C 1.0853(7) 0.65594(14) 0.84207(18) 0.0500(8) Uani 1 1 d . . . . .
H24 H 0.9662 0.6813 0.8260 0.060 Uiso 1 1 calc R U . . .
C29 C 0.2042(7) 0.55490(15) 0.56917(19) 0.0536(9) Uani 1 1 d . . . . .
C7 C 0.5144(6) 0.42885(14) 0.64440(19) 0.0502(9) Uani 1 1 d . . . . .
H7 H 0.4981 0.3899 0.6393 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3650(6) 0.46511(14) 0.60318(19) 0.0525(9) Uani 1 1 d . . . . .
H6 H 0.2523 0.4497 0.5706 0.063 Uiso 1 1 calc R U . . .
C12A C 0.9881(7) 0.34996(14) 0.6360(2) 0.0550(9) Uani 1 1 d . . . . .
H12A H 0.8909 0.3653 0.5994 0.066 Uiso 1 1 calc R U . . .
C28 C 1.2657(7) 0.56483(15) 0.8402(2) 0.0561(9) Uani 1 1 d . . . . .
H28 H 1.2699 0.5279 0.8231 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3071(7) 0.68695(15) 0.66254(19) 0.0551(9) Uani 1 1 d . . . . .
H22 H 0.2737 0.6801 0.7100 0.066 Uiso 1 1 calc R U . . .
C25 C 1.2561(7) 0.67318(16) 0.89265(19) 0.0587(10) Uani 1 1 d . . . . .
H25 H 1.2506 0.7098 0.9107 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7627(7) 0.44637(15) 0.8580(2) 0.0579(9) Uani 1 1 d . . . . .
H12 H 0.6349 0.4706 0.8455 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5161(8) 0.66325(18) 0.5584(2) 0.0666(11) Uani 1 1 d . . . . .
H18 H 0.6246 0.6405 0.5344 0.080 Uiso 1 1 calc R U . . .
C15A C 1.2902(7) 0.30430(15) 0.7460(3) 0.0664(11) Uani 1 1 d . . . . .
H15A H 1.3928 0.2896 0.7818 0.080 Uiso 1 1 calc R U . . .
C20 C 0.2440(8) 0.74253(18) 0.5581(2) 0.0733(12) Uani 1 1 d . . . . .
H20 H 0.1698 0.7728 0.5344 0.088 Uiso 1 1 calc R U . . .
C26 C 1.4336(7) 0.63682(18) 0.9164(2) 0.0662(11) Uani 1 1 d . . . . .
H26 H 1.5513 0.6488 0.9498 0.079 Uiso 1 1 calc R U . . .
C27 C 1.4371(8) 0.58229(18) 0.8906(2) 0.0697(12) Uani 1 1 d . . . . .
H27 H 1.5559 0.5571 0.9073 0.084 Uiso 1 1 calc R U . . .
C21 C 0.1951(8) 0.73181(17) 0.6273(2) 0.0688(11) Uani 1 1 d . . . . .
H21 H 0.0863 0.7547 0.6510 0.083 Uiso 1 1 calc R U . . .
C13A C 1.1484(8) 0.30624(16) 0.6233(3) 0.0678(11) Uani 1 1 d . . . . .
H13A H 1.1565 0.2914 0.5776 0.081 Uiso 1 1 calc R U . . .
C15 C 1.1410(8) 0.37180(18) 0.8966(2) 0.0664(11) Uani 1 1 d . . . . .
H15 H 1.2670 0.3473 0.9099 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8412(9) 0.44035(19) 0.9276(2) 0.0723(12) Uani 1 1 d . . . . .
H13 H 0.7666 0.4613 0.9627 0.087 Uiso 1 1 calc R U . . .
C14A C 1.2975(8) 0.28411(17) 0.6776(3) 0.0729(12) Uani 1 1 d . . . . .
H14A H 1.4047 0.2550 0.6673 0.088 Uiso 1 1 calc R U . . .
C14 C 1.0294(9) 0.4038(2) 0.9466(2) 0.0761(13) Uani 1 1 d . . . . .
H14 H 1.0804 0.4010 0.9942 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4034(9) 0.7083(2) 0.5236(2) 0.0817(14) Uani 1 1 d . . . . .
H19 H 0.4365 0.7155 0.4762 0.098 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 118.6(2) . . ?
C11A N2 C11 108.0(3) . . ?
C11A N2 C8 125.0(3) . . ?
C11 N2 C8 126.8(3) . . ?
N1 C9 C10 123.6(3) . . ?
N1 C9 C8 116.8(3) . . ?
C10 C9 C8 119.6(3) . . ?
C9 C10 C4 116.3(3) . . ?
C9 C10 C5 118.2(3) . . ?
C4 C10 C5 125.4(3) . . ?
C3 C4 C10 118.2(3) . . ?
C3 C4 C17 116.9(3) . . ?
C10 C4 C17 124.8(3) . . ?
C18 C17 C22 118.8(3) . . ?
C18 C17 C4 121.6(3) . . ?
C22 C17 C4 119.5(3) . . ?
N1 C2 C3 121.4(3) . . ?
N1 C2 C23 117.3(3) . . ?
C3 C2 C23 121.2(3) . . ?
C6 C5 C10 120.2(3) . . ?
C6 C5 C29 115.7(3) . . ?
C10 C5 C29 124.0(3) . . ?
C28 C23 C24 117.7(3) . . ?
C28 C23 C2 120.9(3) . . ?
C24 C23 C2 121.3(3) . . ?
C12 C11 C16 121.6(3) . . ?
C12 C11 N2 129.1(3) . . ?
C16 C11 N2 109.1(3) . . ?
C7 C8 N2 119.8(3) . . ?
C7 C8 C9 120.1(3) . . ?
N2 C8 C9 120.1(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C12A C11A N2 129.8(3) . . ?
C12A C11A C16A 121.7(3) . . ?
N2 C11A C16A 108.5(3) . . ?
C15A C16A C11A 119.4(4) . . ?
C15A C16A C16 133.2(4) . . ?
C11A C16A C16 107.3(3) . . ?
C11 C16 C15 119.0(3) . . ?
C11 C16 C16A 106.9(3) . . ?
C15 C16 C16A 134.0(3) . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N3 C29 C5 173.4(4) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C13A C12A C11A 117.6(4) . . ?
C13A C12A H12A 121.2 . . ?
C11A C12A H12A 121.2 . . ?
C27 C28 C23 120.9(3) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C17 C22 C21 120.9(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C13 C12 C11 117.8(4) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14A C15A C16A 118.6(4) . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A H15A 120.7 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C12A C13A C14A 121.3(4) . . ?
C12A C13A H13A 119.4 . . ?
C14A C13A H13A 119.4 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15A C14A C13A 121.4(4) . . ?
C15A C14A H14A 119.3 . . ?
C13A C14A H14A 119.3 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 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 1.317(4) . ?
N1 C9 1.356(4) . ?
N2 C11A 1.397(4) . ?
N2 C11 1.401(4) . ?
N2 C8 1.419(4) . ?
C9 C10 1.422(4) . ?
C9 C8 1.433(4) . ?
C10 C4 1.428(4) . ?
C10 C5 1.433(4) . ?
C4 C3 1.362(4) . ?
C4 C17 1.493(4) . ?
C17 C18 1.372(5) . ?
C17 C22 1.377(5) . ?
C2 C3 1.412(4) . ?
C2 C23 1.481(4) . ?
C5 C6 1.370(5) . ?
C5 C29 1.438(4) . ?
C23 C28 1.383(4) . ?
C23 C24 1.386(4) . ?
C11 C12 1.385(5) . ?
C11 C16 1.395(4) . ?
C8 C7 1.365(4) . ?
C3 H3 0.9300 . ?
C11A C12A 1.388(5) . ?
C11A C16A 1.404(5) . ?
N3 C29 1.139(4) . ?
C16A C15A 1.401(5) . ?
C16A C16 1.439(5) . ?
C16 C15 1.398(5) . ?
C24 C25 1.375(5) . ?
C24 H24 0.9300 . ?
C7 C6 1.402(5) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C12A C13A 1.383(5) . ?
C12A H12A 0.9300 . ?
C28 C27 1.377(5) . ?
C28 H28 0.9300 . ?
C22 C21 1.383(5) . ?
C22 H22 0.9300 . ?
C25 C26 1.364(5) . ?
C25 H25 0.9300 . ?
C12 C13 1.370(5) . ?
C12 H12 0.9300 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9300 . ?
C15A C14A 1.372(6) . ?
C15A H15A 0.9300 . ?
C20 C21 1.359(6) . ?
C20 C19 1.369(6) . ?
C20 H20 0.9300 . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C13A C14A 1.388(6) . ?
C13A H13A 0.9300 . ?
C15 C14 1.365(6) . ?
C15 H15 0.9300 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9300 . ?
C14A H14A 0.9300 . ?
C14 H14 0.9300 . ?
C19 H19 0.9300 . ?
