#------------------------------------------------------------------------------
#$Date: 2022-06-06 03:58:42 +0200 (Mon 06 de Jun de 2022) $
#$Revision: 275815 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/14/7061470.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_7061470
loop_
_publ_author_name
'Lin, Pei-Chi'
'Lin, Yu-Ting'
'Liu, Kuan-Ting'
'Chen, Meng-Sin'
'Zhang, Yong-Yun'
'Li, Jie-Cheng'
'Leung, Man-kit'
_publ_section_title
;
 Differential detection of strong acids in weak acids: a combination of a
 benzimidazole-carbazole backbone with AIE luminophores as highly
 sensitive and selective turn-on fluorescent probes
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10317
_journal_page_last               10327
_journal_paper_doi               10.1039/D2NJ01226J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C45 H31 N3'
_chemical_formula_weight         613.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-02-22 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.964(2)
_cell_angle_beta                 92.592(2)
_cell_angle_gamma                115.717(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7546(3)
_cell_length_b                   10.8555(3)
_cell_length_c                   17.1955(5)
_cell_measurement_reflns_used    3529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3820
_cell_measurement_theta_min      3.4370
_cell_volume                     1613.31(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.913
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0680P)²+0.8177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4255
_reflns_number_total             7149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01226j4.cif
_cod_data_source_block           ic19946_sq
_cod_depositor_comments
'Adding full bibliography for 7061470--7061472.cif.'
_cod_database_code               7061470
_shelx_shelxl_version_number     2017/1
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.6464(2) 0.4641(2) 0.45852(11) 0.0241(5) Uani 1 1 d . . . . .
N2 N 0.2490(2) -0.0073(2) 0.10091(13) 0.0353(5) Uani 1 1 d . . . . .
N3 N 0.4796(2) 0.1785(2) 0.11319(12) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.7067(2) 0.6082(2) 0.47099(14) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.7925(3) 0.7032(3) 0.53833(14) 0.0265(6) Uani 1 1 d . . . . .
H2A H 0.818696 0.673764 0.583851 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8378(3) 0.8420(3) 0.53625(15) 0.0296(6) Uani 1 1 d . . . . .
H3A H 0.893809 0.909081 0.581889 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8035(3) 0.8861(3) 0.46871(16) 0.0310(6) Uani 1 1 d . . . . .
H4A H 0.839170 0.982616 0.468598 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7183(3) 0.7912(3) 0.40197(15) 0.0280(6) Uani 1 1 d . . . . .
H5A H 0.695457 0.821806 0.356132 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6662(3) 0.6494(2) 0.40294(14) 0.0239(5) Uani 1 1 d . . . . .
C7 C 0.5678(2) 0.5233(2) 0.34859(14) 0.0230(5) Uani 1 1 d . . . . .
C8 C 0.4776(3) 0.4974(3) 0.27746(14) 0.0262(5) Uani 1 1 d . . . . .
H8A H 0.482509 0.572230 0.253012 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3804(3) 0.3610(3) 0.24250(14) 0.0254(5) Uani 1 1 d . . . . .
C10 C 0.3768(3) 0.2517(3) 0.27961(14) 0.0267(5) Uani 1 1 d . . . . .
H10A H 0.310195 0.158833 0.255381 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4660(3) 0.2741(3) 0.34972(14) 0.0262(5) Uani 1 1 d . . . . .
H11A H 0.463427 0.198959 0.373151 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5596(3) 0.4113(2) 0.38450(13) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.6704(3) 0.3916(2) 0.51557(14) 0.0248(5) Uani 1 1 d . . . . .
H13A H 0.639604 0.406462 0.566260 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7329(2) 0.3035(2) 0.50400(14) 0.0221(5) Uani 1 1 d . . . . .
C15 C 0.7502(3) 0.2358(2) 0.57071(14) 0.0232(5) Uani 1 1 d . . . . .
C16 C 0.6381(3) 0.1927(3) 0.62157(15) 0.0321(6) Uani 1 1 d . . . . .
H16A H 0.544178 0.196751 0.609998 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6615(3) 0.1438(3) 0.68907(16) 0.0356(6) Uani 1 1 d . . . . .
H17A H 0.583550 0.114699 0.723064 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7971(3) 0.1373(2) 0.70691(15) 0.0290(6) Uani 1 1 d . . . . .
H18A H 0.814253 0.106445 0.753817 0.035 Uiso 1 1 calc R U . . .
C19 C 0.9079(3) 0.1763(2) 0.65577(14) 0.0268(6) Uani 1 1 d . . . . .
H19A H 1.000892 0.170439 0.667203 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8846(3) 0.2238(2) 0.58808(14) 0.0241(5) Uani 1 1 d . . . . .
H20A H 0.961025 0.248527 0.553023 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7961(3) 0.2800(2) 0.42926(13) 0.0226(5) Uani 1 1 d . . . . .
C22 C 0.7517(3) 0.1467(3) 0.38773(14) 0.0275(6) Uani 1 1 d . . . . .
H22A H 0.676962 0.069116 0.406127 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8158(3) 0.1258(3) 0.31961(15) 0.0323(6) Uani 1 1 d . . . . .
H23A H 0.783181 0.034414 0.291205 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9266(3) 0.2374(3) 0.29294(15) 0.0327(6) Uani 1 1 d . . . . .
H24A H 0.971789 0.222630 0.246960 0.039 Uiso 1 1 calc R U . . .
C25 C 0.9717(3) 0.3709(3) 0.33350(14) 0.0290(6) Uani 1 1 d . . . . .
H25A H 1.047565 0.447880 0.315149 0.035 Uiso 1 1 calc R U . . .
C26 C 0.9064(3) 0.3925(3) 0.40071(14) 0.0260(5) Uani 1 1 d . . . . .
H26A H 0.936615 0.484443 0.427721 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2751(3) 0.3310(3) 0.16899(14) 0.0279(6) Uani 1 1 d . . . . .
C28 C 0.1988(3) 0.4128(3) 0.16176(15) 0.0304(6) Uani 1 1 d . . . . .
H28A H 0.223232 0.492346 0.200963 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0882(3) 0.3805(3) 0.09872(16) 0.0370(7) Uani 1 1 d . . . . .
H29A H 0.037570 0.437533 0.095243 0.044 Uiso 1 1 calc R U . . .
C30 C 0.0513(3) 0.2650(3) 0.04068(16) 0.0400(7) Uani 1 1 d . . . . .
H30A H -0.026804 0.240649 -0.001691 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1296(3) 0.1858(3) 0.04529(15) 0.0346(6) Uani 1 1 d . . . . .
H31A H 0.106047 0.107866 0.005056 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2428(3) 0.2183(3) 0.10811(14) 0.0301(6) Uani 1 1 d . . . . .
C33 C 0.3213(3) 0.1285(3) 0.10721(14) 0.0309(6) Uani 1 1 d . . . . .
C34 C 0.3636(3) -0.0506(3) 0.10399(15) 0.0368(6) Uani 1 1 d . . . . .
C35 C 0.3515(4) -0.1838(3) 0.10248(17) 0.0468(8) Uani 1 1 d . . . . .
H35A H 0.254419 -0.262291 0.097299 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4855(4) -0.1975(3) 0.10876(17) 0.0519(9) Uani 1 1 d . . . . .
H36A H 0.480129 -0.286791 0.109708 0.062 Uiso 1 1 calc R U . . .
C37 C 0.6281(4) -0.0841(3) 0.11373(17) 0.0497(8) Uani 1 1 d . . . . .
H37A H 0.717593 -0.098305 0.116258 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6433(3) 0.0496(3) 0.11510(16) 0.0422(7) Uani 1 1 d . . . . .
H38A H 0.740652 0.127136 0.118145 0.051 Uiso 1 1 calc R U . . .
C39 C 0.5082(3) 0.0634(3) 0.11177(14) 0.0332(6) Uani 1 1 d . . . . .
C40 C 0.5930(3) 0.3201(3) 0.12405(15) 0.0299(6) Uani 1 1 d . . . . .
C41 C 0.7084(3) 0.3717(3) 0.18649(15) 0.0312(6) Uani 1 1 d . . . . .
H41A H 0.713435 0.312995 0.221572 0.037 Uiso 1 1 calc R U . . .
C42 C 0.8167(3) 0.5091(3) 0.19761(16) 0.0350(6) Uani 1 1 d . . . . .
H42A H 0.896317 0.544620 0.240367 0.042 Uiso 1 1 calc R U . . .
C43 C 0.8098(3) 0.5953(3) 0.14695(17) 0.0396(7) Uani 1 1 d . . . . .
H43A H 0.884233 0.689680 0.154820 0.048 Uiso 1 1 calc R U . . .
C44 C 0.6937(3) 0.5429(3) 0.08476(17) 0.0401(7) Uani 1 1 d . . . . .
H44A H 0.688821 0.601949 0.049918 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5854(3) 0.4065(3) 0.07272(15) 0.0352(6) Uani 1 1 d . . . . .
H45A H 0.506017 0.371367 0.029842 0.042 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
C1 N1 C12 108.37(19) . . ?
C1 N1 C13 122.65(19) . . ?
C12 N1 C13 128.9(2) . . ?
C33 N2 C34 105.3(2) . . ?
C33 N3 C39 106.3(2) . . ?
C33 N3 C40 127.8(2) . . ?
C39 N3 C40 125.9(2) . . ?
C2 C1 N1 128.4(2) . . ?
C2 C1 C6 122.4(2) . . ?
N1 C1 C6 109.3(2) . . ?
C3 C2 C1 117.2(2) . . ?
C2 C3 C4 121.6(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 119.0(2) . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C7 134.6(2) . . ?
C1 C6 C7 106.5(2) . . ?
C8 C7 C12 119.8(2) . . ?
C8 C7 C6 133.0(2) . . ?
C12 C7 C6 106.9(2) . . ?
C9 C8 C7 119.5(2) . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 C27 120.4(2) . . ?
C10 C9 C27 120.4(2) . . ?
C11 C10 C9 122.7(2) . . ?
C10 C11 C12 117.2(2) . . ?
C11 C12 N1 129.3(2) . . ?
C11 C12 C7 121.7(2) . . ?
N1 C12 C7 108.8(2) . . ?
C14 C13 N1 125.2(2) . . ?
C13 C14 C21 122.3(2) . . ?
C13 C14 C15 118.3(2) . . ?
C21 C14 C15 119.21(19) . . ?
C16 C15 C20 117.9(2) . . ?
C16 C15 C14 120.9(2) . . ?
C20 C15 C14 121.0(2) . . ?
C15 C16 C17 121.0(2) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C19 119.3(2) . . ?
C20 C19 C18 120.6(2) . . ?
C19 C20 C15 120.8(2) . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 C14 121.2(2) . . ?
C26 C21 C14 120.3(2) . . ?
C21 C22 C23 120.6(2) . . ?
C24 C23 C22 120.3(2) . . ?
C23 C24 C25 119.7(2) . . ?
C26 C25 C24 120.2(2) . . ?
C25 C26 C21 120.6(2) . . ?
C28 C27 C32 118.1(2) . . ?
C28 C27 C9 119.4(2) . . ?
C32 C27 C9 122.4(2) . . ?
C29 C28 C27 121.6(2) . . ?
C30 C29 C28 120.1(3) . . ?
C31 C30 C29 119.2(2) . . ?
C30 C31 C32 121.3(3) . . ?
C31 C32 C27 119.7(2) . . ?
C31 C32 C33 117.2(2) . . ?
C27 C32 C33 123.1(2) . . ?
N2 C33 N3 112.8(2) . . ?
N2 C33 C32 123.6(2) . . ?
N3 C33 C32 123.6(2) . . ?
N2 C34 C35 129.6(3) . . ?
N2 C34 C39 110.4(2) . . ?
C35 C34 C39 120.0(3) . . ?
C36 C35 C34 117.7(3) . . ?
C35 C36 C37 121.7(3) . . ?
C36 C37 C38 121.7(3) . . ?
C39 C38 C37 116.2(3) . . ?
C38 C39 N3 132.2(3) . . ?
C38 C39 C34 122.5(3) . . ?
N3 C39 C34 105.3(2) . . ?
C41 C40 C45 120.1(2) . . ?
C41 C40 N3 119.7(2) . . ?
C45 C40 N3 120.1(2) . . ?
C40 C41 C42 119.7(3) . . ?
C43 C42 C41 120.5(2) . . ?
C44 C43 C42 119.5(3) . . ?
C45 C44 C43 120.8(3) . . ?
C44 C45 C40 119.4(2) . . ?
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 C1 1.391(3) . ?
N1 C12 1.394(3) . ?
N1 C13 1.410(3) . ?
N2 C33 1.315(3) . ?
N2 C34 1.390(3) . ?
N3 C33 1.390(3) . ?
N3 C39 1.391(3) . ?
N3 C40 1.430(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.396(4) . ?
C4 C5 1.383(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.447(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.412(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.411(3) . ?
C9 C27 1.496(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.390(3) . ?
C13 C14 1.338(3) . ?
C14 C21 1.488(3) . ?
C14 C15 1.486(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.396(3) . ?
C16 C17 1.390(4) . ?
C17 C18 1.378(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.384(3) . ?
C21 C22 1.391(3) . ?
C21 C26 1.401(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.382(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.385(3) . ?
C27 C28 1.398(3) . ?
C27 C32 1.405(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.388(4) . ?
C30 C31 1.382(4) . ?
C31 C32 1.400(3) . ?
C32 C33 1.477(4) . ?
C34 C35 1.395(4) . ?
C34 C39 1.401(4) . ?
C35 C36 1.379(4) . ?
C36 C37 1.391(5) . ?
C37 C38 1.390(4) . ?
C38 C39 1.389(4) . ?
C40 C41 1.383(3) . ?
C40 C45 1.396(4) . ?
C41 C42 1.383(4) . ?
C42 C43 1.383(4) . ?
C43 C44 1.383(4) . ?
C44 C45 1.375(4) . ?
