#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234905.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_7234905
loop_
_publ_author_name
'Qiuhua Zhu'
'Weijie Yang'
'Sichao Zheng'
'Herman H. Y. Sung'
'Ian D. Williams'
'Shuwen Liu'
'Ben Zhong Tang'
_publ_section_title
;
 Reversible thermo-stimulus solid-state fluorescence-colour/on-off
 switching and uses as sensitive fluorescent thermometers in different
 temperature ranges
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7383
_journal_page_last               7386
_journal_paper_doi               10.1039/C6TC01887D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C28 H28 N2 O4'
_chemical_formula_weight         456.52
_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                 110.330(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6807(2)
_cell_length_b                   26.3829(6)
_cell_length_c                   9.9379(3)
_cell_measurement_reflns_used    327
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.00
_cell_measurement_theta_min      5.03
_cell_volume                     2380.08(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7225
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         5.03
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.8861
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                3164
_reflns_number_total             4189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-7383.cif
_cod_data_source_block           3
_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_cell_volume        2380.08(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7234905
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
C27A C 0.3160(8) 0.7474(3) 0.1383(9) 0.0459(13) Uani 0.635(17) 1 d PU A 1
H27A H 0.3370 0.7472 0.0477 0.055 Uiso 0.635(17) 1 calc PR A 1
H27B H 0.3371 0.7817 0.1808 0.055 Uiso 0.635(17) 1 calc PR A 1
C28A C 0.1540(7) 0.7337(4) 0.1087(13) 0.083(3) Uani 0.635(17) 1 d PU A 1
H28A H 0.0904 0.7588 0.0433 0.124 Uiso 0.635(17) 1 calc PR A 1
H28B H 0.1346 0.7336 0.1991 0.124 Uiso 0.635(17) 1 calc PR A 1
H28C H 0.1336 0.7000 0.0646 0.124 Uiso 0.635(17) 1 calc PR A 1
C27B C 0.2758(16) 0.7360(6) 0.1099(17) 0.057(2) Uani 0.365(17) 1 d PU A 2
H27C H 0.3139 0.7646 0.0686 0.068 Uiso 0.365(17) 1 calc PR A 2
H27D H 0.2319 0.7108 0.0330 0.068 Uiso 0.365(17) 1 calc PR A 2
C28B C 0.1686(13) 0.7535(5) 0.1641(15) 0.059(2) Uani 0.365(17) 1 d PU A 2
H28D H 0.0895 0.7704 0.0874 0.088 Uiso 0.365(17) 1 calc PR A 2
H28E H 0.2135 0.7775 0.2422 0.088 Uiso 0.365(17) 1 calc PR A 2
H28F H 0.1278 0.7247 0.2005 0.088 Uiso 0.365(17) 1 calc PR A 2
C2 C 0.81402(17) 0.61944(6) 0.46712(17) 0.0273(3) Uani 1 1 d . . .
H2A H 0.8746 0.6001 0.4226 0.033 Uiso 1 1 calc R . .
H2B H 0.8806 0.6418 0.5415 0.033 Uiso 1 1 calc R . .
C3 C 0.70385(17) 0.65151(6) 0.35386(17) 0.0260(3) Uani 1 1 d . . .
C4 C 0.55861(17) 0.63892(6) 0.30416(16) 0.0247(3) Uani 1 1 d . . .
C6 C 0.62156(16) 0.55810(6) 0.42662(16) 0.0245(3) Uani 1 1 d . . .
H6 H 0.5744 0.5347 0.4771 0.029 Uiso 1 1 calc R . .
C7 C 0.71751(19) 0.60027(6) 0.66163(17) 0.0285(4) Uani 1 1 d . . .
C8 C 0.5824(2) 0.59646(7) 0.68132(19) 0.0349(4) Uani 1 1 d . . .
H8 H 0.4986 0.5846 0.6051 0.042 Uiso 1 1 calc R . .
C9 C 0.5691(3) 0.60989(8) 0.8121(2) 0.0451(5) Uani 1 1 d . . .
H9 H 0.4766 0.6065 0.8247 0.054 Uiso 1 1 calc R . .
C10 C 0.6885(3) 0.62794(9) 0.9231(2) 0.0532(6) Uani 1 1 d . . .
H10 H 0.6784 0.6376 1.0113 0.064 Uiso 1 1 calc R . .
C11 C 0.8235(3) 0.63183(9) 0.9048(2) 0.0507(5) Uani 1 1 d . . .
H11 H 0.9064 0.6442 0.9811 0.061 Uiso 1 1 calc R . .
C12 C 0.8389(2) 0.61790(7) 0.77624(19) 0.0370(4) Uani 1 1 d . . .
H12 H 0.9325 0.6203 0.7657 0.044 Uiso 1 1 calc R . .
C13 C 0.68099(16) 0.52588(6) 0.33126(17) 0.0261(3) Uani 1 1 d . . .
C14 C 0.63595(18) 0.53223(7) 0.18400(18) 0.0304(4) Uani 1 1 d . . .
H14 H 0.5678 0.5582 0.1388 0.036 Uiso 1 1 calc R . .
C15 C 0.69019(18) 0.50067(8) 0.10230(19) 0.0368(4) Uani 1 1 d . . .
H15 H 0.6604 0.5057 0.0016 0.044 Uiso 1 1 calc R . .
C16 C 0.7872(2) 0.46193(8) 0.1660(2) 0.0390(4) Uani 1 1 d . . .
H16 H 0.8216 0.4397 0.1092 0.047 Uiso 1 1 calc R . .
C17 C 0.8336(2) 0.45585(8) 0.3135(2) 0.0434(5) Uani 1 1 d . . .
H17 H 0.9015 0.4297 0.3584 0.052 Uiso 1 1 calc R . .
C18 C 0.7814(2) 0.48768(7) 0.39567(19) 0.0361(4) Uani 1 1 d . . .
H18 H 0.8144 0.4834 0.4969 0.043 Uiso 1 1 calc R . .
C19 C 0.35651(16) 0.58385(6) 0.31053(16) 0.0254(3) Uani 1 1 d . . .
C20 C 0.30058(18) 0.53685(7) 0.25292(17) 0.0296(4) Uani 1 1 d . . .
H20 H 0.3646 0.5115 0.2398 0.036 Uiso 1 1 calc R . .
C21 C 0.15093(19) 0.52723(8) 0.21486(19) 0.0366(4) Uani 1 1 d . . .
H21 H 0.1126 0.4952 0.1756 0.044 Uiso 1 1 calc R . .
C22 C 0.05727(19) 0.56389(8) 0.2338(2) 0.0421(5) Uani 1 1 d . . .
H22 H -0.0455 0.5575 0.2046 0.050 Uiso 1 1 calc R . .
C23 C 0.1137(2) 0.61005(8) 0.2953(2) 0.0399(4) Uani 1 1 d . . .
H23 H 0.0497 0.6351 0.3097 0.048 Uiso 1 1 calc R . .
C24 C 0.26312(18) 0.61962(7) 0.33584(19) 0.0314(4) Uani 1 1 d . . .
H24 H 0.3020 0.6508 0.3811 0.038 Uiso 1 1 calc R . .
C25 C 0.44318(17) 0.66802(7) 0.18616(19) 0.0300(4) Uani 1 1 d . A .
C30 C 0.76812(18) 0.69307(6) 0.29708(18) 0.0282(3) Uani 1 1 d . . .
C32 C 0.7259(2) 0.75791(8) 0.1186(2) 0.0467(5) Uani 1 1 d . . .
H32A H 0.6651 0.7606 0.0156 0.056 Uiso 1 1 calc R . .
H32B H 0.8287 0.7509 0.1257 0.056 Uiso 1 1 calc R . .
C33 C 0.7205(3) 0.80670(9) 0.1916(3) 0.0664(7) Uani 1 1 d . . .
H33A H 0.7950 0.8064 0.2882 0.100 Uiso 1 1 calc R . .
H33B H 0.6226 0.8110 0.1983 0.100 Uiso 1 1 calc R . .
H33C H 0.7405 0.8348 0.1364 0.100 Uiso 1 1 calc R . .
N1 N 0.74131(14) 0.58391(5) 0.53498(14) 0.0261(3) Uani 1 1 d . . .
N5 N 0.50872(14) 0.59479(5) 0.34436(15) 0.0255(3) Uani 1 1 d . . .
O26 O 0.40552(15) 0.71088(5) 0.23536(16) 0.0420(3) Uani 1 1 d U . .
O29 O 0.39346(15) 0.65228(6) 0.06617(14) 0.0443(3) Uani 1 1 d . . .
O31 O 0.67198(14) 0.71641(5) 0.18256(14) 0.0390(3) Uani 1 1 d . . .
O34 O 0.89749(13) 0.70378(5) 0.34688(15) 0.0402(3) Uani 1 1 d . . .
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
O26 C27A C28A 108.1(5) . .
C28B C27B O26 109.1(11) . .
N1 C2 C3 111.85(13) . .
C4 C3 C30 124.49(15) . .
C4 C3 C2 120.44(15) . .
C30 C3 C2 114.89(14) . .
C3 C4 N5 121.73(15) . .
C3 C4 C25 123.22(15) . .
N5 C4 C25 114.53(13) . .
N1 C6 N5 110.53(13) . .
N1 C6 C13 110.26(13) . .
N5 C6 C13 112.79(13) . .
C8 C7 C12 118.24(17) . .
C8 C7 N1 123.45(15) . .
C12 C7 N1 118.16(16) . .
C7 C8 C9 120.52(18) . .
C10 C9 C8 120.7(2) . .
C9 C10 C11 119.3(2) . .
C10 C11 C12 120.67(19) . .
C11 C12 C7 120.57(19) . .
C14 C13 C18 119.12(16) . .
C14 C13 C6 122.73(15) . .
C18 C13 C6 118.12(15) . .
C13 C14 C15 120.13(16) . .
C16 C15 C14 120.69(17) . .
C15 C16 C17 119.25(18) . .
C18 C17 C16 120.25(18) . .
C17 C18 C13 120.53(17) . .
C24 C19 C20 119.63(15) . .
C24 C19 N5 120.36(15) . .
C20 C19 N5 120.01(15) . .
C21 C20 C19 119.62(17) . .
C22 C21 C20 120.46(18) . .
C21 C22 C23 119.87(16) . .
C24 C23 C22 120.02(18) . .
C23 C24 C19 120.26(17) . .
O29 C25 O26 126.49(16) . .
O29 C25 C4 121.91(16) . .
O26 C25 C4 111.59(15) . .
O34 C30 O31 123.62(16) . .
O34 C30 C3 122.32(16) . .
O31 C30 C3 114.01(14) . .
O31 C32 C33 111.09(19) . .
C7 N1 C6 117.79(14) . .
C7 N1 C2 117.57(13) . .
C6 N1 C2 110.24(12) . .
C4 N5 C19 122.95(13) . .
C4 N5 C6 116.75(13) . .
C19 N5 C6 120.31(13) . .
C25 O26 C27A 120.4(4) . .
C25 O26 C27B 108.1(6) . .
C27A O26 C27B 18.1(6) . .
C30 O31 C32 117.92(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C27A O26 1.424(7) .
C27A C28A 1.535(11) .
C27B C28B 1.403(19) .
C27B O26 1.575(12) .
C2 N1 1.469(2) .
C2 C3 1.512(2) .
C3 C4 1.360(2) .
C3 C30 1.467(2) .
C4 N5 1.372(2) .
C4 C25 1.518(2) .
C6 N1 1.4489(19) .
C6 N5 1.4757(19) .
C6 C13 1.527(2) .
C7 C8 1.392(3) .
C7 C12 1.401(2) .
C7 N1 1.423(2) .
C8 C9 1.396(3) .
C9 C10 1.376(3) .
C10 C11 1.384(4) .
C11 C12 1.386(3) .
C13 C14 1.384(2) .
C13 C18 1.392(2) .
C14 C15 1.387(3) .
C15 C16 1.384(3) .
C16 C17 1.385(3) .
C17 C18 1.383(3) .
C19 C24 1.389(2) .
C19 C20 1.394(2) .
C19 N5 1.4224(19) .
C20 C21 1.388(2) .
C21 C22 1.382(3) .
C22 C23 1.387(3) .
C23 C24 1.384(2) .
C25 O29 1.195(2) .
C25 O26 1.332(2) .
C30 O34 1.209(2) .
C30 O31 1.343(2) .
C32 O31 1.451(2) .
C32 C33 1.488(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C2 C3 C4 -13.7(2) . . . .
N1 C2 C3 C30 171.05(14) . . . .
C30 C3 C4 N5 168.83(15) . . . .
C2 C3 C4 N5 -6.0(2) . . . .
C30 C3 C4 C25 -2.4(3) . . . .
C2 C3 C4 C25 -177.25(15) . . . .
C12 C7 C8 C9 0.0(3) . . . .
N1 C7 C8 C9 175.40(17) . . . .
C7 C8 C9 C10 1.1(3) . . . .
C8 C9 C10 C11 -1.2(3) . . . .
C9 C10 C11 C12 0.2(4) . . . .
C10 C11 C12 C7 0.9(3) . . . .
C8 C7 C12 C11 -0.9(3) . . . .
N1 C7 C12 C11 -176.64(18) . . . .
N1 C6 C13 C14 -122.02(16) . . . .
N5 C6 C13 C14 2.1(2) . . . .
N1 C6 C13 C18 59.9(2) . . . .
N5 C6 C13 C18 -176.04(15) . . . .
C18 C13 C14 C15 0.3(3) . . . .
C6 C13 C14 C15 -177.84(16) . . . .
C13 C14 C15 C16 1.3(3) . . . .
C14 C15 C16 C17 -2.0(3) . . . .
C15 C16 C17 C18 1.1(3) . . . .
C16 C17 C18 C13 0.5(3) . . . .
C14 C13 C18 C17 -1.2(3) . . . .
C6 C13 C18 C17 177.01(17) . . . .
C24 C19 C20 C21 3.2(3) . . . .
N5 C19 C20 C21 -177.42(15) . . . .
C19 C20 C21 C22 0.0(3) . . . .
C20 C21 C22 C23 -2.1(3) . . . .
C21 C22 C23 C24 1.0(3) . . . .
C22 C23 C24 C19 2.2(3) . . . .
C20 C19 C24 C23 -4.3(3) . . . .
N5 C19 C24 C23 176.30(16) . . . .
C3 C4 C25 O29 103.4(2) . . . .
N5 C4 C25 O29 -68.4(2) . . . .
C3 C4 C25 O26 -78.0(2) . . . .
N5 C4 C25 O26 110.18(16) . . . .
C4 C3 C30 O34 178.12(17) . . . .
C2 C3 C30 O34 -6.8(2) . . . .
C4 C3 C30 O31 -4.3(2) . . . .
C2 C3 C30 O31 170.73(14) . . . .
C8 C7 N1 C6 -5.4(2) . . . .
C12 C7 N1 C6 170.05(15) . . . .
C8 C7 N1 C2 130.36(17) . . . .
C12 C7 N1 C2 -54.2(2) . . . .
N5 C6 N1 C7 76.84(17) . . . .
C13 C6 N1 C7 -157.78(14) . . . .
N5 C6 N1 C2 -61.93(17) . . . .
C13 C6 N1 C2 63.46(16) . . . .
C3 C2 N1 C7 -91.90(16) . . . .
C3 C2 N1 C6 46.96(18) . . . .
C3 C4 N5 C19 171.00(15) . . . .
C25 C4 N5 C19 -17.0(2) . . . .
C3 C4 N5 C6 -8.8(2) . . . .
C25 C4 N5 C6 163.19(14) . . . .
C24 C19 N5 C4 -48.3(2) . . . .
C20 C19 N5 C4 132.30(17) . . . .
C24 C19 N5 C6 131.47(17) . . . .
C20 C19 N5 C6 -47.9(2) . . . .
N1 C6 N5 C4 42.98(19) . . . .
C13 C6 N5 C4 -80.97(17) . . . .
N1 C6 N5 C19 -136.82(15) . . . .
C13 C6 N5 C19 99.23(17) . . . .
O29 C25 O26 C27A -11.1(4) . . . .
C4 C25 O26 C27A 170.4(4) . . . .
O29 C25 O26 C27B 3.6(7) . . . .
C4 C25 O26 C27B -174.9(6) . . . .
C28A C27A O26 C25 87.5(9) . . . .
C28A C27A O26 C27B 37(2) . . . .
C28B C27B O26 C25 136.5(13) . . . .
C28B C27B O26 C27A -88(3) . . . .
O34 C30 O31 C32 -2.2(3) . . . .
C3 C30 O31 C32 -179.70(16) . . . .
C33 C32 O31 C30 -86.3(2) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168304220
