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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234825.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_7234825
loop_
_publ_author_name
'Pengchong Xue'
'Jipeng Ding'
'Peng Chen'
'Panpan Wang'
'Boqi Yao'
'Jiabao Sun'
'Jingbo Sun'
'Ran Lu'
_publ_section_title
;
 Mechanical force-induced luminescence enhancement and chromism of a
 nonplanar D-A phenothiazine derivative
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5275
_journal_page_last               5280
_journal_paper_doi               10.1039/C6TC01193D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C19 H13 N O S'
_chemical_formula_weight         303.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.646(3)
_cell_length_b                   16.035(3)
_cell_length_c                   12.956(3)
_cell_measurement_reflns_used    21751
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.12
_cell_measurement_theta_min      5.98
_cell_volume                     3037.8(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28271
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9690
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+0.6123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                5271
_reflns_number_total             6913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-5275.cif
_cod_data_source_block           fen-cho
_cod_original_cell_volume        3037.9(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7234825
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37227(3) 0.09704(3) 0.80050(3) 0.05415(13) Uani 1 1 d . . .
S2 S 1.11942(3) 0.12281(3) 0.82502(4) 0.05912(14) Uani 1 1 d . . .
C38 C 1.08331(11) 0.22149(10) 0.65659(12) 0.0434(3) Uani 1 1 d . . .
C35 C 0.29326(11) 0.36845(10) 1.06098(12) 0.0440(4) Uani 1 1 d . . .
H35 H 0.2459 0.3679 1.1059 0.053 Uiso 1 1 calc R . .
N2 N 1.01732(10) 0.16023(9) 0.62736(10) 0.0474(3) Uani 1 1 d . . .
C36 C 0.33589(11) 0.29493(10) 1.03850(12) 0.0429(3) Uani 1 1 d . . .
H36 H 0.3174 0.2455 1.0686 0.051 Uiso 1 1 calc R . .
C12 C 0.98706(11) 0.15474(10) 0.51967(12) 0.0446(4) Uani 1 1 d . . .
C34 C 0.31920(11) 0.44366(10) 1.01817(12) 0.0447(4) Uani 1 1 d . . .
C31 C 0.40665(11) 0.29363(9) 0.97087(11) 0.0402(3) Uani 1 1 d . . .
C25 C 0.42655(12) 0.14224(9) 0.99699(12) 0.0436(4) Uani 1 1 d . . .
C24 C 0.50439(12) 0.20999(10) 0.86101(12) 0.0443(4) Uani 1 1 d . . .
C19 C 0.47260(11) 0.15493(10) 0.78400(11) 0.0442(4) Uani 1 1 d . . .
C6 C 0.96139(12) 0.12760(10) 0.70316(13) 0.0468(4) Uani 1 1 d . . .
N1 N 0.45202(10) 0.21933(8) 0.95018(10) 0.0471(3) Uani 1 1 d . . .
C11 C 1.00049(12) 0.11153(10) 0.80229(14) 0.0498(4) Uani 1 1 d . . .
C27 C 0.42056(13) 0.05201(11) 1.14336(14) 0.0556(4) Uani 1 1 d . . .
H27 H 0.4319 0.0424 1.2137 0.067 Uiso 1 1 calc R . .
C29 C 0.36483(12) 0.00374(11) 0.97738(14) 0.0520(4) Uani 1 1 d . . .
H29 H 0.3386 -0.0381 0.9357 0.062 Uiso 1 1 calc R . .
O1 O 0.29771(11) 0.59057(8) 1.01896(13) 0.0760(4) Uani 1 1 d . . .
C23 C 0.58603(13) 0.25136(12) 0.85136(14) 0.0560(4) Uani 1 1 d . . .
H23 H 0.6095 0.2855 0.9045 0.067 Uiso 1 1 calc R . .
C26 C 0.44398(13) 0.12769(11) 1.10188(13) 0.0514(4) Uani 1 1 d . . .
H26 H 0.4713 0.1687 1.1439 0.062 Uiso 1 1 calc R . .
C15 C 0.93251(13) 0.13835(11) 0.31307(13) 0.0505(4) Uani 1 1 d . . .
C30 C 0.38811(11) 0.07963(10) 0.93464(12) 0.0445(4) Uani 1 1 d . . .
C20 C 0.52127(13) 0.14456(12) 0.69605(13) 0.0541(4) Uani 1 1 d . . .
H20 H 0.5004 0.1075 0.6448 0.065 Uiso 1 1 calc R . .
C28 C 0.38083(13) -0.00927(11) 1.08229(14) 0.0543(4) Uani 1 1 d . . .
H28 H 0.3646 -0.0597 1.1115 0.065 Uiso 1 1 calc R . .
C18 C 0.90215(17) 0.12600(14) 0.20335(15) 0.0689(6) Uani 1 1 d . . .
H18 H 0.9361 0.0895 0.1650 0.083 Uiso 1 1 calc R . .
C14 C 1.00454(14) 0.09166(11) 0.35501(14) 0.0564(4) Uani 1 1 d . . .
H14 H 1.0350 0.0548 0.3135 0.068 Uiso 1 1 calc R . .
C1 C 1.13221(11) 0.21410(11) 0.75177(13) 0.0475(4) Uani 1 1 d . . .
C32 C 0.43084(13) 0.36887(10) 0.92442(13) 0.0496(4) Uani 1 1 d . . .
H32 H 0.4762 0.3693 0.8770 0.059 Uiso 1 1 calc R . .
C5 C 1.10232(12) 0.28822(11) 0.59329(14) 0.0518(4) Uani 1 1 d . . .
H5 H 1.0717 0.2933 0.5288 0.062 Uiso 1 1 calc R . .
C21 C 0.59977(14) 0.18869(14) 0.68460(14) 0.0641(5) Uani 1 1 d . . .
H21 H 0.6310 0.1831 0.6245 0.077 Uiso 1 1 calc R . .
C17 C 0.91673(13) 0.20358(11) 0.47712(13) 0.0548(4) Uani 1 1 d . . .
H17 H 0.8879 0.2421 0.5179 0.066 Uiso 1 1 calc R . .
C16 C 0.88954(13) 0.19492(12) 0.37408(14) 0.0562(4) Uani 1 1 d . . .
H16 H 0.8419 0.2274 0.3456 0.067 Uiso 1 1 calc R . .
C2 C 1.19406(13) 0.27538(13) 0.78455(15) 0.0609(5) Uani 1 1 d . . .
H2 H 1.2240 0.2716 0.8496 0.073 Uiso 1 1 calc R . .
C37 C 0.27712(13) 0.52177(12) 1.04826(15) 0.0566(4) Uani 1 1 d . . .
H37 H 0.2305 0.5184 1.0939 0.068 Uiso 1 1 calc R . .
C7 C 0.86898(13) 0.11019(11) 0.68418(16) 0.0581(5) Uani 1 1 d . . .
H7 H 0.8414 0.1193 0.6187 0.070 Uiso 1 1 calc R . .
C4 C 1.16662(14) 0.34728(12) 0.62551(17) 0.0620(5) Uani 1 1 d . . .
H4 H 1.1797 0.3912 0.5818 0.074 Uiso 1 1 calc R . .
C22 C 0.63303(14) 0.24180(14) 0.76214(16) 0.0654(5) Uani 1 1 d . . .
H22 H 0.6870 0.2711 0.7544 0.078 Uiso 1 1 calc R . .
C13 C 1.03146(12) 0.09957(11) 0.45851(14) 0.0521(4) Uani 1 1 d . . .
H13 H 1.0796 0.0676 0.4868 0.063 Uiso 1 1 calc R . .
C10 C 0.94756(15) 0.08334(12) 0.88013(15) 0.0617(5) Uani 1 1 d . . .
H10 H 0.9739 0.0752 0.9464 0.074 Uiso 1 1 calc R . .
C33 C 0.38798(13) 0.44190(10) 0.94861(13) 0.0509(4) Uani 1 1 d . . .
H33 H 0.4054 0.4913 0.9177 0.061 Uiso 1 1 calc R . .
C3 C 1.21126(14) 0.34189(13) 0.72103(17) 0.0675(5) Uani 1 1 d . . .
H3 H 1.2529 0.3828 0.7429 0.081 Uiso 1 1 calc R . .
C8 C 0.81806(14) 0.07943(12) 0.76189(19) 0.0687(5) Uani 1 1 d . . .
H8 H 0.7567 0.0667 0.7476 0.082 Uiso 1 1 calc R . .
O2 O 0.83804(14) 0.15879(13) 0.15983(12) 0.0962(6) Uani 1 1 d . . .
C9 C 0.85612(16) 0.06726(13) 0.85992(18) 0.0713(6) Uani 1 1 d . . .
H9 H 0.8204 0.0483 0.9122 0.086 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C19 S1 C30 97.99(8) . .
C11 S2 C1 97.45(8) . .
C5 C38 C1 118.57(15) . .
C5 C38 N2 122.33(15) . .
C1 C38 N2 119.09(15) . .
C36 C35 C34 121.51(15) . .
C6 N2 C38 119.00(13) . .
C6 N2 C12 119.39(13) . .
C38 N2 C12 117.98(13) . .
C35 C36 C31 120.61(14) . .
C13 C12 C17 120.01(15) . .
C13 C12 N2 117.85(15) . .
C17 C12 N2 122.14(15) . .
C35 C34 C33 117.78(15) . .
C35 C34 C37 120.63(16) . .
C33 C34 C37 121.56(16) . .
C36 C31 N1 120.77(14) . .
C36 C31 C32 118.12(15) . .
N1 C31 C32 121.11(15) . .
C30 C25 C26 119.62(15) . .
C30 C25 N1 118.92(14) . .
C26 C25 N1 121.37(15) . .
C23 C24 C19 119.77(16) . .
C23 C24 N1 122.00(15) . .
C19 C24 N1 118.19(15) . .
C20 C19 C24 119.86(17) . .
C20 C19 S1 120.48(14) . .
C24 C19 S1 119.64(13) . .
C7 C6 C11 117.95(17) . .
C7 C6 N2 123.22(16) . .
C11 C6 N2 118.83(15) . .
C31 N1 C24 121.79(13) . .
C31 N1 C25 121.02(13) . .
C24 N1 C25 114.53(12) . .
C10 C11 C6 120.82(17) . .
C10 C11 S2 120.14(15) . .
C6 C11 S2 118.97(14) . .
C28 C27 C26 120.86(16) . .
C28 C29 C30 119.54(16) . .
C24 C23 C22 119.73(18) . .
C27 C26 C25 119.58(17) . .
C16 C15 C14 119.66(16) . .
C16 C15 C18 121.15(18) . .
C14 C15 C18 119.18(18) . .
C29 C30 C25 120.19(15) . .
C29 C30 S1 120.72(13) . .
C25 C30 S1 119.07(12) . .
C21 C20 C19 120.12(18) . .
C27 C28 C29 120.17(16) . .
O2 C18 C15 125.6(2) . .
C15 C14 C13 120.14(17) . .
C2 C1 C38 120.27(17) . .
C2 C1 S2 120.77(14) . .
C38 C1 S2 118.82(13) . .
C33 C32 C31 120.38(16) . .
C4 C5 C38 120.41(17) . .
C20 C21 C22 120.27(17) . .
C16 C17 C12 119.79(16) . .
C15 C16 C17 120.37(17) . .
C3 C2 C1 120.23(18) . .
O1 C37 C34 125.62(19) . .
C8 C7 C6 120.30(19) . .
C3 C4 C5 120.77(19) . .
C21 C22 C23 120.12(19) . .
C12 C13 C14 119.99(16) . .
C9 C10 C11 120.19(19) . .
C32 C33 C34 121.52(15) . .
C4 C3 C2 119.61(17) . .
C9 C8 C7 121.3(2) . .
C8 C9 C10 119.36(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C19 1.7613(18) .
S1 C30 1.7625(17) .
S2 C11 1.7595(19) .
S2 C1 1.7603(19) .
C38 C5 1.386(2) .
C38 C1 1.396(2) .
C38 N2 1.415(2) .
C35 C36 1.373(2) .
C35 C34 1.389(2) .
N2 C6 1.414(2) .
N2 C12 1.443(2) .
C36 C31 1.395(2) .
C12 C13 1.375(2) .
C12 C17 1.383(2) .
C34 C33 1.389(2) .
C34 C37 1.459(2) .
C31 N1 1.397(2) .
C31 C32 1.403(2) .
C25 C30 1.388(2) .
C25 C26 1.388(2) .
C25 N1 1.435(2) .
C24 C23 1.379(2) .
C24 C19 1.393(2) .
C24 N1 1.430(2) .
C19 C20 1.388(2) .
C6 C7 1.390(2) .
C6 C11 1.400(2) .
C11 C10 1.382(3) .
C27 C28 1.370(3) .
C27 C26 1.378(2) .
C29 C28 1.382(3) .
C29 C30 1.387(2) .
O1 C37 1.210(2) .
C23 C22 1.387(3) .
C15 C16 1.378(3) .
C15 C14 1.380(3) .
C15 C18 1.479(3) .
C20 C21 1.365(3) .
C18 O2 1.190(3) .
C14 C13 1.382(2) .
C1 C2 1.387(2) .
C32 C33 1.373(2) .
C5 C4 1.383(3) .
C21 C22 1.384(3) .
C17 C16 1.378(2) .
C2 C3 1.379(3) .
C7 C8 1.378(3) .
C4 C3 1.369(3) .
C10 C9 1.374(3) .
C8 C9 1.372(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339089
