#------------------------------------------------------------------------------
#$Date: 2019-09-25 11:34:57 +0300 (Wed, 25 Sep 2019) $
#$Revision: 218819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234137.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_7234137
loop_
_publ_author_name
'Yujian Zhang'
'Qingbao Song'
'Kai Wang'
'Wengang Mao'
'Feng Cao'
'Jingwei Sun'
'Lingling Zhan'
'Yaokang Lv'
'Yuguang Ma'
'Bo Zou'
'Cheng Zhang'
_publ_section_title
;
 Polymorphic crystals and their luminescence switching of
 triphenylacrylonitrile derivatives upon solvent vapour, mechanical, and
 thermal stimuli
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3049
_journal_page_last               3054
_journal_paper_doi               10.1039/C4TC02826K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C28 H21 N O'
_chemical_formula_weight         387.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.96960(10)
_cell_length_b                   43.1553(3)
_cell_length_c                   10.08110(10)
_cell_measurement_temperature    301(2)
_cell_volume                     4286.66(7)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            39803
_diffrn_reflns_theta_full        69.71
_diffrn_reflns_theta_max         69.71
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_correction_T_min  0.8277
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0805P)²+0.5125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                7455
_reflns_number_total             8025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-3049.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7234137
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.67377(11) 0.32017(2) 0.10688(12) 0.0787(3) Uani 1 1 d . . .
N1 N 0.8460(2) 0.07928(4) 0.48442(17) 0.1104(6) Uani 1 1 d . . .
C1 C 1.0761(3) -0.01446(4) 0.3119(2) 0.1004(6) Uani 1 1 d . . .
H1A H 1.0921 -0.0350 0.3370 0.121 Uiso 1 1 calc R . .
O2 O 0.81183(14) 0.31898(2) 0.60626(12) 0.0875(3) Uani 1 1 d . . .
N2 N 0.61027(18) 0.08745(4) 1.05605(13) 0.0919(5) Uani 1 1 d . . .
C2 C 1.1360(3) 0.00866(5) 0.3897(2) 0.1148(8) Uani 1 1 d . . .
H2A H 1.1941 0.0039 0.4682 0.138 Uiso 1 1 calc R . .
C3 C 1.1122(2) 0.03945(4) 0.35444(18) 0.0912(5) Uani 1 1 d . . .
H3A H 1.1545 0.0551 0.4089 0.109 Uiso 1 1 calc R . .
C4 C 1.02625(14) 0.04685(3) 0.23918(13) 0.0611(3) Uani 1 1 d . . .
C5 C 0.9690(2) 0.02294(4) 0.15968(19) 0.0921(5) Uani 1 1 d . . .
H5A H 0.9134 0.0274 0.0792 0.111 Uiso 1 1 calc R . .
C6 C 0.9927(3) -0.00742(4) 0.1973(2) 0.1080(7) Uani 1 1 d . . .
H6A H 0.9510 -0.0232 0.1435 0.130 Uiso 1 1 calc R . .
C7 C 0.99697(13) 0.07944(3) 0.19573(12) 0.0557(3) Uani 1 1 d . . .
C8 C 1.03724(12) 0.08742(3) 0.06351(12) 0.0542(3) Uani 1 1 d . . .
C9 C 1.16301(14) 0.07785(3) 0.03533(14) 0.0610(3) Uani 1 1 d . . .
H9A H 1.2231 0.0678 0.1011 0.073 Uiso 1 1 calc R . .
C10 C 1.19953(16) 0.08311(4) -0.08950(17) 0.0737(4) Uani 1 1 d . . .
H10A H 1.2853 0.0773 -0.1060 0.088 Uiso 1 1 calc R . .
C11 C 1.11067(19) 0.09674(4) -0.18885(17) 0.0820(4) Uani 1 1 d . . .
H11A H 1.1345 0.0996 -0.2737 0.098 Uiso 1 1 calc R . .
C12 C 0.98561(18) 0.10623(5) -0.16254(16) 0.0839(5) Uani 1 1 d . . .
H12A H 0.9248 0.1155 -0.2299 0.101 Uiso 1 1 calc R . .
C13 C 0.94979(15) 0.10203(4) -0.03687(14) 0.0695(4) Uani 1 1 d . . .
H13A H 0.8660 0.1091 -0.0195 0.083 Uiso 1 1 calc R . .
C14 C 0.93148(14) 0.09880(3) 0.26974(12) 0.0585(3) Uani 1 1 d . . .
C15 C 0.88549(18) 0.08678(4) 0.38895(15) 0.0749(4) Uani 1 1 d . . .
C16 C 0.89465(13) 0.13186(3) 0.24428(12) 0.0553(3) Uani 1 1 d . . .
C17 C 0.76849(13) 0.14247(3) 0.26856(12) 0.0577(3) Uani 1 1 d . . .
H17A H 0.7082 0.1286 0.2987 0.069 Uiso 1 1 calc R . .
C18 C 0.98285(13) 0.15331(3) 0.20130(14) 0.0621(3) Uani 1 1 d . . .
H18A H 1.0682 0.1469 0.1859 0.075 Uiso 1 1 calc R . .
C19 C 0.73165(12) 0.17311(3) 0.24857(12) 0.0558(3) Uani 1 1 d . . .
H19A H 0.6466 0.1795 0.2650 0.067 Uiso 1 1 calc R . .
C20 C 0.94560(13) 0.18387(3) 0.18123(14) 0.0612(3) Uani 1 1 d . . .
H20A H 1.0062 0.1977 0.1515 0.073 Uiso 1 1 calc R . .
C21 C 0.81901(12) 0.19473(3) 0.20433(11) 0.0517(3) Uani 1 1 d . . .
C22 C 0.77881(12) 0.22753(3) 0.18069(11) 0.0516(3) Uani 1 1 d . . .
C23 C 0.64347(12) 0.23599(3) 0.14801(14) 0.0583(3) Uani 1 1 d . . .
H23A H 0.5772 0.2207 0.1430 0.070 Uiso 1 1 calc R . .
C24 C 0.87452(12) 0.25130(3) 0.18723(14) 0.0604(3) Uani 1 1 d . . .
H24A H 0.9661 0.2465 0.2094 0.072 Uiso 1 1 calc R . .
C25 C 0.60377(13) 0.26640(3) 0.12265(14) 0.0622(3) Uani 1 1 d . . .
H25A H 0.5122 0.2713 0.1013 0.075 Uiso 1 1 calc R . .
C26 C 0.83667(13) 0.28162(3) 0.16164(15) 0.0646(3) Uani 1 1 d . . .
H26A H 0.9027 0.2970 0.1661 0.077 Uiso 1 1 calc R . .
C27 C 0.70059(13) 0.28944(3) 0.12922(13) 0.0591(3) Uani 1 1 d . . .
C28 C 0.53540(18) 0.32924(4) 0.0770(2) 0.0868(5) Uani 1 1 d . . .
H28A H 0.5301 0.3512 0.0630 0.130 Uiso 1 1 calc R . .
H28B H 0.4892 0.3238 0.1505 0.130 Uiso 1 1 calc R . .
H28C H 0.4935 0.3188 -0.0028 0.130 Uiso 1 1 calc R . .
C29 C 0.4779(5) -0.01372(5) 0.8160(3) 0.1573(16) Uani 1 1 d . . .
H29A H 0.4699 -0.0342 0.8421 0.189 Uiso 1 1 calc R . .
C30 C 0.3685(4) 0.00126(5) 0.7435(3) 0.1324(11) Uani 1 1 d . . .
H30A H 0.2872 -0.0093 0.7189 0.159 Uiso 1 1 calc R . .
C31 C 0.3791(2) 0.03208(4) 0.70698(19) 0.0907(5) Uani 1 1 d . . .
H31A H 0.3056 0.0421 0.6568 0.109 Uiso 1 1 calc R . .
C32 C 0.49972(17) 0.04793(3) 0.74559(14) 0.0687(4) Uani 1 1 d . . .
C33 C 0.6109(2) 0.03224(4) 0.8157(2) 0.0986(6) Uani 1 1 d . . .
H33A H 0.6931 0.0425 0.8394 0.118 Uiso 1 1 calc R . .
C34 C 0.5989(4) 0.00168(6) 0.8495(3) 0.1462(13) Uani 1 1 d . . .
H34A H 0.6735 -0.0087 0.8956 0.175 Uiso 1 1 calc R . .
C35 C 0.51180(13) 0.08100(3) 0.71228(13) 0.0570(3) Uani 1 1 d . . .
C36 C 0.45415(13) 0.09134(3) 0.57469(12) 0.0560(3) Uani 1 1 d . . .
C37 C 0.36819(14) 0.11686(3) 0.55574(14) 0.0623(3) Uani 1 1 d . . .
H37A H 0.3404 0.1264 0.6297 0.075 Uiso 1 1 calc R . .
C38 C 0.32379(17) 0.12819(4) 0.42933(16) 0.0758(4) Uani 1 1 d . . .
H38A H 0.2659 0.1452 0.4181 0.091 Uiso 1 1 calc R . .
C39 C 0.3647(2) 0.11446(4) 0.31981(16) 0.0860(5) Uani 1 1 d . . .
H39A H 0.3371 0.1225 0.2345 0.103 Uiso 1 1 calc R . .
C40 C 0.4466(2) 0.08879(4) 0.33606(15) 0.0837(5) Uani 1 1 d . . .
H40A H 0.4735 0.0794 0.2614 0.100 Uiso 1 1 calc R . .
C41 C 0.48957(16) 0.07674(3) 0.46263(14) 0.0688(4) Uani 1 1 d . . .
H41A H 0.5422 0.0589 0.4724 0.083 Uiso 1 1 calc R . .
C42 C 0.57274(13) 0.10167(3) 0.80437(12) 0.0572(3) Uani 1 1 d . . .
C43 C 0.59538(15) 0.09279(3) 0.94382(14) 0.0678(4) Uani 1 1 d . . .
C44 C 0.61678(12) 0.13361(3) 0.77688(12) 0.0547(3) Uani 1 1 d . . .
C45 C 0.66177(13) 0.14092(3) 0.65603(13) 0.0588(3) Uani 1 1 d . . .
H45A H 0.6664 0.1255 0.5926 0.071 Uiso 1 1 calc R . .
C46 C 0.61976(14) 0.15694(3) 0.87206(12) 0.0609(3) Uani 1 1 d . . .
H46A H 0.5954 0.1524 0.9554 0.073 Uiso 1 1 calc R . .
C47 C 0.69922(13) 0.17066(3) 0.62964(12) 0.0579(3) Uani 1 1 d . . .
H47A H 0.7272 0.1750 0.5477 0.069 Uiso 1 1 calc R . .
C48 C 0.65826(14) 0.18672(3) 0.84525(12) 0.0608(3) Uani 1 1 d . . .
H48A H 0.6587 0.2019 0.9108 0.073 Uiso 1 1 calc R . .
C49 C 0.69650(12) 0.19461(3) 0.72234(11) 0.0531(3) Uani 1 1 d . . .
C50 C 0.73008(12) 0.22690(3) 0.69003(12) 0.0547(3) Uani 1 1 d . . .
C51 C 0.70574(14) 0.23774(3) 0.55872(13) 0.0618(3) Uani 1 1 d . . .
H51A H 0.6705 0.2242 0.4905 0.074 Uiso 1 1 calc R . .
C52 C 0.78316(14) 0.24808(3) 0.78904(13) 0.0634(3) Uani 1 1 d . . .
H52A H 0.8014 0.2416 0.8779 0.076 Uiso 1 1 calc R . .
C53 C 0.73224(15) 0.26812(3) 0.52613(14) 0.0660(3) Uani 1 1 d . . .
H53A H 0.7154 0.2747 0.4373 0.079 Uiso 1 1 calc R . .
C54 C 0.80903(15) 0.27829(3) 0.75803(15) 0.0689(4) Uani 1 1 d . . .
H54A H 0.8438 0.2920 0.8260 0.083 Uiso 1 1 calc R . .
C55 C 0.78364(14) 0.28854(3) 0.62624(15) 0.0645(3) Uani 1 1 d . . .
C56 C 0.7754(3) 0.33132(4) 0.4754(2) 0.1025(6) Uani 1 1 d . . .
H56A H 0.8005 0.3528 0.4754 0.154 Uiso 1 1 calc R . .
H56B H 0.6792 0.3294 0.4485 0.154 Uiso 1 1 calc R . .
H56C H 0.8218 0.3201 0.4137 0.154 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C27 O1 C28 117.52(12) . .
C2 C1 C6 119.36(17) . .
C55 O2 C56 118.02(14) . .
C1 C2 C3 121.1(2) . .
C4 C3 C2 120.03(18) . .
C3 C4 C5 117.97(15) . .
C3 C4 C7 122.55(13) . .
C5 C4 C7 119.45(13) . .
C6 C5 C4 121.03(18) . .
C1 C6 C5 120.52(18) . .
C14 C7 C4 120.71(12) . .
C14 C7 C8 124.70(11) . .
C4 C7 C8 114.48(11) . .
C13 C8 C9 118.27(12) . .
C13 C8 C7 122.30(12) . .
C9 C8 C7 119.24(12) . .
C10 C9 C8 120.57(14) . .
C11 C10 C9 120.50(14) . .
C10 C11 C12 119.51(14) . .
C13 C12 C11 120.45(16) . .
C12 C13 C8 120.62(14) . .
C7 C14 C15 118.54(12) . .
C7 C14 C16 128.70(12) . .
C15 C14 C16 112.75(11) . .
N1 C15 C14 175.31(17) . .
C18 C16 C17 117.77(12) . .
C18 C16 C14 122.80(11) . .
C17 C16 C14 119.39(11) . .
C19 C17 C16 121.09(12) . .
C20 C18 C16 120.95(12) . .
C17 C19 C21 121.51(11) . .
C18 C20 C21 121.77(12) . .
C19 C21 C20 116.89(11) . .
C19 C21 C22 121.60(11) . .
C20 C21 C22 121.50(11) . .
C23 C22 C24 116.80(11) . .
C23 C22 C21 121.26(11) . .
C24 C22 C21 121.92(11) . .
C25 C23 C22 122.26(12) . .
C26 C24 C22 121.62(12) . .
C27 C25 C23 119.75(12) . .
C24 C26 C27 120.40(12) . .
O1 C27 C25 125.04(12) . .
O1 C27 C26 115.79(12) . .
C25 C27 C26 119.17(12) . .
C30 C29 C34 119.9(2) . .
C29 C30 C31 120.2(3) . .
C30 C31 C32 119.7(2) . .
C31 C32 C33 119.41(16) . .
C31 C32 C35 120.70(15) . .
C33 C32 C35 119.88(16) . .
C34 C33 C32 119.9(3) . .
C33 C34 C29 120.7(3) . .
C42 C35 C32 121.45(12) . .
C42 C35 C36 120.57(11) . .
C32 C35 C36 117.98(11) . .
C41 C36 C37 118.45(12) . .
C41 C36 C35 120.94(12) . .
C37 C36 C35 120.55(11) . .
C38 C37 C36 120.93(13) . .
C39 C38 C37 120.04(15) . .
C38 C39 C40 119.91(15) . .
C39 C40 C41 120.59(14) . .
C40 C41 C36 119.95(14) . .
C35 C42 C43 118.55(12) . .
C35 C42 C44 126.47(11) . .
C43 C42 C44 114.96(11) . .
N2 C43 C42 175.86(18) . .
C46 C44 C45 117.59(12) . .
C46 C44 C42 121.33(11) . .
C45 C44 C42 121.04(11) . .
C47 C45 C44 120.86(12) . .
C48 C46 C44 121.17(11) . .
C45 C47 C49 121.88(11) . .
C46 C48 C49 121.58(12) . .
C48 C49 C47 116.77(12) . .
C48 C49 C50 121.81(11) . .
C47 C49 C50 121.41(11) . .
C51 C50 C52 116.90(12) . .
C51 C50 C49 120.90(11) . .
C52 C50 C49 122.16(11) . .
C53 C51 C50 122.14(12) . .
C54 C52 C50 121.47(13) . .
C55 C53 C51 119.59(13) . .
C52 C54 C55 120.50(13) . .
O2 C55 C53 124.69(14) . .
O2 C55 C54 115.91(13) . .
C53 C55 C54 119.40(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C27 1.3648(16) .
O1 C28 1.4214(19) .
N1 C15 1.141(2) .
C1 C2 1.351(3) .
C1 C6 1.351(3) .
O2 C55 1.3647(17) .
O2 C56 1.417(2) .
N2 C43 1.1419(18) .
C2 C3 1.386(2) .
C3 C4 1.372(2) .
C4 C5 1.376(2) .
C4 C7 1.4887(17) .
C5 C6 1.374(3) .
C7 C14 1.3526(18) .
C7 C8 1.4898(17) .
C8 C13 1.3831(19) .
C8 C9 1.3900(18) .
C9 C10 1.381(2) .
C10 C11 1.365(2) .
C11 C12 1.376(3) .
C12 C13 1.380(2) .
C14 C15 1.4462(19) .
C14 C16 1.4857(18) .
C16 C18 1.3909(19) .
C16 C17 1.3947(18) .
C17 C19 1.3792(18) .
C18 C20 1.3767(19) .
C19 C21 1.3950(17) .
C20 C21 1.3987(17) .
C21 C22 1.4807(17) .
C22 C23 1.3880(17) .
C22 C24 1.3955(17) .
C23 C25 1.3831(18) .
C24 C26 1.3752(19) .
C25 C27 1.3804(19) .
C26 C27 1.3878(19) .
C29 C30 1.379(5) .
C29 C34 1.373(5) .
C30 C31 1.388(3) .
C31 C32 1.387(2) .
C32 C33 1.396(3) .
C32 C35 1.4756(18) .
C33 C34 1.372(3) .
C35 C42 1.3618(18) .
C35 C36 1.4866(18) .
C36 C41 1.3854(18) .
C36 C37 1.3909(18) .
C37 C38 1.374(2) .
C38 C39 1.369(2) .
C39 C40 1.371(3) .
C40 C41 1.384(2) .
C42 C43 1.4413(18) .
C42 C44 1.4855(18) .
C44 C46 1.3879(18) .
C44 C45 1.3969(17) .
C45 C47 1.3737(18) .
C46 C48 1.3798(19) .
C47 C49 1.3964(17) .
C48 C49 1.3930(17) .
C49 C50 1.4812(17) .
C50 C51 1.3900(18) .
C50 C52 1.3966(18) .
C51 C53 1.387(2) .
C52 C54 1.374(2) .
C53 C55 1.378(2) .
C54 C55 1.387(2) .
