#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:47:50 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126618.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_7126618
loop_
_publ_author_name
'Adil, Laxmi Raman'
'Iyer, Parameswar Krishnan'
_publ_section_title
;
 Effects of incorporating regioisomers and flexible rotors to direct
 aggregation induced emission to achieve stimuli-responsive luminogens,
 security inks and chemical warfare agent sensors.
;
_journal_issue                   55
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7633
_journal_page_last               7636
_journal_paper_doi               10.1039/d0cc02318c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C25 H19 N'
_chemical_formula_sum            'C25 H19 N'
_chemical_formula_weight         333.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-20 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.062(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7544(7)
_cell_length_b                   11.1791(13)
_cell_length_c                   28.221(3)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.33
_cell_volume                     1808.3(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58468
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.449
_diffrn_source                   'fine-focus seald tube'
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.100
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0388
_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)+(0.0591P)²+0.2151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2626
_reflns_number_total             3173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02318c3.cif
_cod_data_source_block           3-PN_0m_a
_cod_depositor_comments
'Adding full bibliography for 7126617--7126620.cif.'
_cod_original_cell_volume        1808.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126618
_shelx_shelxl_version_number     2016/6
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 1.3669(2) 0.75126(13) 0.29352(5) 0.0697(4) Uani 1 1 d . . . . .
C002 C 0.3297(2) 0.24000(11) 0.44202(4) 0.0444(3) Uani 1 1 d . . . . .
C003 C 0.8568(2) 0.48527(11) 0.32286(4) 0.0477(3) Uani 1 1 d . . . . .
C004 C 0.2547(2) 0.18835(11) 0.39426(5) 0.0469(3) Uani 1 1 d . . . . .
C005 C 1.0310(2) 0.57650(12) 0.31180(4) 0.0485(3) Uani 1 1 d . . . . .
C006 C 0.5178(2) 0.31518(11) 0.34546(4) 0.0492(3) Uani 1 1 d . . . . .
C007 C 0.0748(2) 0.09280(11) 0.39342(4) 0.0472(3) Uani 1 1 d . . . . .
C008 C 0.7866(2) 0.39339(12) 0.29138(5) 0.0509(3) Uani 1 1 d . . . . .
H008 H 0.852742 0.387128 0.262586 0.061 Uiso 1 1 calc R U . . .
C009 C 0.3449(2) 0.22322(12) 0.35404(5) 0.0523(3) Uani 1 1 d . . . . .
H009 H 0.287319 0.181660 0.326964 0.063 Uiso 1 1 calc R U . . .
C00A C 0.6205(2) 0.31190(12) 0.30242(5) 0.0513(3) Uani 1 1 d . . . . .
H00A H 0.574913 0.252529 0.280450 0.062 Uiso 1 1 calc R U . . .
C00B C 0.1873(2) 0.31941(12) 0.46350(5) 0.0540(3) Uani 1 1 d . . . . .
H00B H 0.042537 0.339511 0.448337 0.065 Uiso 1 1 calc R U . . .
C00C C 1.2098(2) 0.55248(14) 0.28322(5) 0.0562(4) Uani 1 1 d . . . . .
H00C H 1.221676 0.477663 0.269228 0.067 Uiso 1 1 calc R U . . .
C00D C -0.0873(3) 0.07641(13) 0.35434(5) 0.0575(4) Uani 1 1 d . . . . .
H00D H -0.080401 0.124956 0.327742 0.069 Uiso 1 1 calc R U . . .
C00E C 0.0571(3) 0.01779(12) 0.43238(5) 0.0553(4) Uani 1 1 d . . . . .
H00E H 0.162642 0.026256 0.459077 0.066 Uiso 1 1 calc R U . . .
C00F C 0.7522(3) 0.49018(13) 0.36545(5) 0.0574(4) Uani 1 1 d . . . . .
H00F H 0.794451 0.551025 0.386982 0.069 Uiso 1 1 calc R U . . .
C00G C 0.5883(3) 0.40777(13) 0.37664(5) 0.0582(4) Uani 1 1 d . . . . .
H00G H 0.523223 0.413846 0.405560 0.070 Uiso 1 1 calc R U . . .
C00H C 0.5411(2) 0.20989(14) 0.46590(5) 0.0593(4) Uani 1 1 d . . . . .
H00H H 0.638752 0.155904 0.452315 0.071 Uiso 1 1 calc R U . . .
C00I C -0.1142(3) -0.06892(13) 0.43215(5) 0.0612(4) Uani 1 1 d . . . . .
H00I H -0.122065 -0.118185 0.458514 0.073 Uiso 1 1 calc R U . . .
C00J C 1.3701(2) 0.64144(16) 0.27581(5) 0.0642(4) Uani 1 1 d . . . . .
H00J H 1.489482 0.622677 0.256925 0.077 Uiso 1 1 calc R U . . .
C00K C 1.0248(3) 0.69189(13) 0.32975(6) 0.0634(4) Uani 1 1 d . . . . .
H00K H 0.906616 0.713962 0.348452 0.076 Uiso 1 1 calc R U . . .
C00L C 0.2580(3) 0.36922(14) 0.50727(5) 0.0633(4) Uani 1 1 d . . . . .
H00L H 0.161420 0.423346 0.521075 0.076 Uiso 1 1 calc R U . . .
C00M C 0.4686(3) 0.33942(14) 0.53033(5) 0.0619(4) Uani 1 1 d . . . . .
H00M H 0.516186 0.373258 0.559693 0.074 Uiso 1 1 calc R U . . .
C00N C -0.2732(3) -0.08289(13) 0.39319(6) 0.0627(4) Uani 1 1 d . . . . .
H00N H -0.389528 -0.140651 0.393211 0.075 Uiso 1 1 calc R U . . .
C00O C -0.2581(3) -0.01039(14) 0.35424(6) 0.0648(4) Uani 1 1 d . . . . .
H00O H -0.363696 -0.019877 0.327607 0.078 Uiso 1 1 calc R U . . .
C00P C 0.6090(3) 0.25919(15) 0.50979(6) 0.0664(4) Uani 1 1 d . . . . .
H00P H 0.751561 0.237705 0.525587 0.080 Uiso 1 1 calc R U . . .
C00Q C 1.1927(3) 0.77393(16) 0.32000(6) 0.0720(4) Uani 1 1 d . . . . .
H00Q H 1.183339 0.850224 0.332827 0.086 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
C00Q N1 C00J 115.17(14) . . ?
C00H C002 C00B 118.24(12) . . ?
C00H C002 C004 121.21(12) . . ?
C00B C002 C004 120.54(12) . . ?
C00F C003 C008 117.13(12) . . ?
C00F C003 C005 120.44(12) . . ?
C008 C003 C005 122.41(11) . . ?
C009 C004 C007 120.95(12) . . ?
C009 C004 C002 123.12(12) . . ?
C007 C004 C002 115.93(11) . . ?
C00K C005 C00C 115.87(13) . . ?
C00K C005 C003 121.53(12) . . ?
C00C C005 C003 122.60(13) . . ?
C00G C006 C00A 116.47(12) . . ?
C00G C006 C009 125.45(12) . . ?
C00A C006 C009 118.07(12) . . ?
C00D C007 C00E 117.07(13) . . ?
C00D C007 C004 121.62(12) . . ?
C00E C007 C004 121.29(12) . . ?
C00A C008 C003 120.77(12) . . ?
C00A C008 H008 119.6 . . ?
C003 C008 H008 119.6 . . ?
C004 C009 C006 131.30(13) . . ?
C004 C009 H009 114.3 . . ?
C006 C009 H009 114.3 . . ?
C008 C00A C006 122.34(13) . . ?
C008 C00A H00A 118.8 . . ?
C006 C00A H00A 118.8 . . ?
C00L C00B C002 120.73(13) . . ?
C00L C00B H00B 119.6 . . ?
C002 C00B H00B 119.6 . . ?
C00J C00C C005 119.10(14) . . ?
C00J C00C H00C 120.4 . . ?
C005 C00C H00C 120.4 . . ?
C00O C00D C007 121.41(14) . . ?
C00O C00D H00D 119.3 . . ?
C007 C00D H00D 119.3 . . ?
C00I C00E C007 121.34(14) . . ?
C00I C00E H00E 119.3 . . ?
C007 C00E H00E 119.3 . . ?
C00G C00F C003 121.98(13) . . ?
C00G C00F H00F 119.0 . . ?
C003 C00F H00F 119.0 . . ?
C00F C00G C006 121.29(12) . . ?
C00F C00G H00G 119.4 . . ?
C006 C00G H00G 119.4 . . ?
C00P C00H C002 120.56(13) . . ?
C00P C00H H00H 119.7 . . ?
C002 C00H H00H 119.7 . . ?
C00N C00I C00E 120.47(14) . . ?
C00N C00I H00I 119.8 . . ?
C00E C00I H00I 119.8 . . ?
N1 C00J C00C 125.20(14) . . ?
N1 C00J H00J 117.4 . . ?
C00C C00J H00J 117.4 . . ?
C00Q C00K C005 120.31(14) . . ?
C00Q C00K H00K 119.8 . . ?
C005 C00K H00K 119.8 . . ?
C00M C00L C00B 120.41(14) . . ?
C00M C00L H00L 119.8 . . ?
C00B C00L H00L 119.8 . . ?
C00L C00M C00P 119.35(14) . . ?
C00L C00M H00M 120.3 . . ?
C00P C00M H00M 120.3 . . ?
C00O C00N C00I 119.18(14) . . ?
C00O C00N H00N 120.4 . . ?
C00I C00N H00N 120.4 . . ?
C00N C00O C00D 120.52(15) . . ?
C00N C00O H00O 119.7 . . ?
C00D C00O H00O 119.7 . . ?
C00M C00P C00H 120.69(14) . . ?
C00M C00P H00P 119.7 . . ?
C00H C00P H00P 119.7 . . ?
N1 C00Q C00K 124.31(16) . . ?
N1 C00Q H00Q 117.8 . . ?
C00K C00Q H00Q 117.8 . . ?
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 C00Q 1.327(2) . ?
N1 C00J 1.326(2) . ?
C002 C00H 1.3796(19) . ?
C002 C00B 1.3836(18) . ?
C002 C004 1.4944(18) . ?
C003 C00F 1.3919(18) . ?
C003 C008 1.3945(18) . ?
C003 C005 1.4824(19) . ?
C004 C009 1.3465(18) . ?
C004 C007 1.4862(19) . ?
C005 C00K 1.388(2) . ?
C005 C00C 1.3882(18) . ?
C006 C00G 1.3956(19) . ?
C006 C00A 1.3974(18) . ?
C006 C009 1.4656(19) . ?
C007 C00D 1.3924(19) . ?
C007 C00E 1.3936(19) . ?
C008 C00A 1.3759(19) . ?
C008 H008 0.9300 . ?
C009 H009 0.9300 . ?
C00A H00A 0.9300 . ?
C00B C00L 1.383(2) . ?
C00B H00B 0.9300 . ?
C00C C00J 1.385(2) . ?
C00C H00C 0.9300 . ?
C00D C00O 1.381(2) . ?
C00D H00D 0.9300 . ?
C00E C00I 1.382(2) . ?
C00E H00E 0.9300 . ?
C00F C00G 1.3749(19) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H C00P 1.380(2) . ?
C00H H00H 0.9300 . ?
C00I C00N 1.376(2) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K C00Q 1.378(2) . ?
C00K H00K 0.9300 . ?
C00L C00M 1.365(2) . ?
C00L H00L 0.9300 . ?
C00M C00P 1.370(2) . ?
C00M H00M 0.9300 . ?
C00N C00O 1.375(2) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
