#------------------------------------------------------------------------------
#$Date: 2025-03-22 04:26:42 +0200 (Sat, 22 Mar 2025) $
#$Revision: 298562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250172.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_7250172
loop_
_publ_author_name
'Lin, Mengdi'
'Zhang, Shilong'
'Liang, Xuefeng'
'Shan, Zhenhua'
'Yang, Wenqian'
'Xie, Haijiao'
_publ_section_title
;
 Modulation of fluorescence in novel A--D--A type phenothiazine
 derivatives via oxidation
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              8851
_journal_page_last               8854
_journal_paper_doi               10.1039/D5RA01383F
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C32 H29 N O6 S'
_chemical_formula_sum            'C32 H29 N O6 S'
_chemical_formula_weight         555.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-24 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1919(7)
_cell_length_b                   27.329(2)
_cell_length_c                   11.6130(9)
_cell_measurement_reflns_used    12013
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      0.28
_cell_measurement_theta_min      0.23
_cell_volume                     2599.9(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34184
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.296
_diffrn_reflns_theta_min         2.813
_diffrn_source_current           3.57
_diffrn_source_power             0.2494716
_diffrn_source_voltage           69.88
_exptl_absorpt_coefficient_mu    0.986
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0348
_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)+(0.0537P)²+1.1110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2783
_reflns_number_total             2899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra01383f2.cif
_cod_data_source_block           3_a
_cod_original_cell_volume        2599.8(4)
_cod_database_code               7250172
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5) C00M(0.5) H00H(0.5) H00L(0.5) H00M(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K)
3.c Idealised Me refined as rotating group:
 C00L(H00C,H00E,H00G), C00M(H00H,H00L,H00M), C00N(H00N,H00O,H00P)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
S001 S 0.16051(4) 0.2500 0.57650(3) 0.02035(13) Uani 1 2 d S T P . .
O002 O 0.04201(15) 0.2500 0.66808(11) 0.0286(3) Uani 1 2 d S T P . .
O003 O 0.09761(16) 0.2500 0.46045(11) 0.0302(3) Uani 1 2 d S T P . .
O004 O 0.77192(12) 0.59755(3) 0.70716(8) 0.0316(2) Uani 1 1 d . . . . .
O005 O 0.94296(11) 0.57683(3) 0.56453(8) 0.0301(2) Uani 1 1 d . . . . .
N006 N 0.53190(16) 0.2500 0.53821(11) 0.0185(3) Uani 1 2 d S T P A .
C007 C 0.45971(13) 0.29519(4) 0.57053(9) 0.0182(2) Uani 1 1 d . . . . .
C008 C 0.62582(14) 0.50698(4) 0.70735(10) 0.0219(2) Uani 1 1 d . . . . .
H008 H 0.6047 0.5286 0.7697 0.026 Uiso 1 1 calc R U . . .
C009 C 0.29208(14) 0.29967(4) 0.59348(9) 0.0198(2) Uani 1 1 d . . . . .
C00A C 0.73440(14) 0.52062(4) 0.62089(10) 0.0206(2) Uani 1 1 d . . . . .
C00B C 0.57671(14) 0.42968(4) 0.61081(10) 0.0202(2) Uani 1 1 d . . . . .
C00C C 0.82800(14) 0.56718(4) 0.62523(10) 0.0226(2) Uani 1 1 d . . . . .
C00D C 0.54856(14) 0.46190(4) 0.70264(10) 0.0218(2) Uani 1 1 d . . . . .
H00D H 0.4756 0.4527 0.7624 0.026 Uiso 1 1 calc R U . . .
C00E C 0.55949(14) 0.33739(4) 0.58088(9) 0.0193(2) Uani 1 1 d . . . . .
C00F C 0.76289(15) 0.48891(4) 0.52901(10) 0.0238(2) Uani 1 1 d . . . . .
H00F H 0.8366 0.4981 0.4696 0.029 Uiso 1 1 calc R U . . .
C00G C 0.48436(14) 0.38264(4) 0.60468(10) 0.0200(2) Uani 1 1 d . . . . .
C00H C 0.6020(2) 0.2500 0.42027(14) 0.0224(3) Uani 1 2 d S T P . .
H00A H 0.6780 0.2220 0.4126 0.027 Uiso 0.5 1 calc R U P A .
H00B H 0.6655 0.2804 0.4089 0.027 Uiso 0.5 1 calc R U P . .
C00I C 0.68416(15) 0.44405(4) 0.52394(10) 0.0240(2) Uani 1 1 d . . . . .
H00I H 0.7036 0.4229 0.4606 0.029 Uiso 1 1 calc R U . . .
C00J C 0.31609(15) 0.38547(4) 0.62543(10) 0.0234(2) Uani 1 1 d . . . . .
H00J H 0.2675 0.4163 0.6415 0.028 Uiso 1 1 calc R U . . .
C00K C 0.22047(14) 0.34411(4) 0.62277(10) 0.0236(2) Uani 1 1 d . . . . .
H00K H 0.1074 0.3459 0.6406 0.028 Uiso 1 1 calc R U . . .
C00L C 0.74358(14) 0.33276(4) 0.57757(11) 0.0237(3) Uani 1 1 d . . . . .
H00C H 0.7752 0.2997 0.6013 0.035 Uiso 1 1 calc R U . . .
H00E H 0.7922 0.3567 0.6302 0.035 Uiso 1 1 calc R U . . .
H00G H 0.7825 0.3389 0.4991 0.035 Uiso 1 1 calc R U . . .
C00M C 0.4726(3) 0.2464(12) 0.32688(19) 0.030(2) Uani 0.5 1 d . . P A -1
H00H H 0.5245 0.2490 0.2511 0.046 Uiso 0.5 1 calc R U P A -1
H00L H 0.3935 0.2731 0.3363 0.046 Uiso 0.5 1 calc R U P A -1
H00M H 0.4162 0.2149 0.3330 0.046 Uiso 0.5 1 calc R U P A -1
C00N C 0.8642(2) 0.64223(5) 0.72065(14) 0.0388(3) Uani 1 1 d . . . . .
H00N H 0.8693 0.6594 0.6467 0.058 Uiso 1 1 calc R U . . .
H00O H 0.9750 0.6344 0.7465 0.058 Uiso 1 1 calc R U . . .
H00P H 0.8108 0.6632 0.7779 0.058 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
O002 S001 O003 116.69(8) . . ?
O002 S001 C009 109.45(5) . . ?
O002 S001 C009 109.45(5) . 7_565 ?
O003 S001 C009 109.04(5) . 7_565 ?
O003 S001 C009 109.04(5) . . ?
C009 S001 C009 102.18(8) 7_565 . ?
C00C O004 C00N 114.84(10) . . ?
C007 N006 C007 120.88(12) 7_565 . ?
C007 N006 C00H 113.88(7) . . ?
C007 N006 C00H 113.88(7) 7_565 . ?
C009 C007 N006 122.23(10) . . ?
C009 C007 C00E 118.46(10) . . ?
C00E C007 N006 119.31(10) . . ?
C00A C008 H008 120.0 . . ?
C00D C008 H008 120.0 . . ?
C00D C008 C00A 120.08(10) . . ?
C007 C009 S001 120.99(9) . . ?
C00K C009 S001 116.52(9) . . ?
C00K C009 C007 122.35(11) . . ?
C008 C00A C00C 122.30(10) . . ?
C008 C00A C00F 119.49(11) . . ?
C00F C00A C00C 118.15(10) . . ?
C00D C00B C00G 119.57(10) . . ?
C00I C00B C00D 118.48(11) . . ?
C00I C00B C00G 121.84(10) . . ?
O004 C00C C00A 112.11(10) . . ?
O005 C00C O004 123.10(11) . . ?
O005 C00C C00A 124.78(11) . . ?
C008 C00D C00B 120.87(11) . . ?
C008 C00D H00D 119.6 . . ?
C00B C00D H00D 119.6 . . ?
C007 C00E C00L 120.26(10) . . ?
C00G C00E C007 118.59(10) . . ?
C00G C00E C00L 120.89(10) . . ?
C00A C00F H00F 119.9 . . ?
C00I C00F C00A 120.28(11) . . ?
C00I C00F H00F 119.9 . . ?
C00E C00G C00B 122.94(10) . . ?
C00J C00G C00B 116.28(10) . . ?
C00J C00G C00E 120.78(11) . . ?
N006 C00H H00A 109.0 . . ?
N006 C00H H00B 109.0 . . ?
N006 C00H C00M 112.86(15) . . ?
H00A C00H H00B 107.8 . . ?
C00M C00H H00A 109.0 . . ?
C00M C00H H00B 109.0 . . ?
C00B C00I H00I 119.6 . . ?
C00F C00I C00B 120.78(10) . . ?
C00F C00I H00I 119.6 . . ?
C00G C00J H00J 119.6 . . ?
C00K C00J C00G 120.73(11) . . ?
C00K C00J H00J 119.6 . . ?
C009 C00K H00K 120.6 . . ?
C00J C00K C009 118.86(11) . . ?
C00J C00K H00K 120.6 . . ?
C00E C00L H00C 109.5 . . ?
C00E C00L H00E 109.5 . . ?
C00E C00L H00G 109.5 . . ?
H00C C00L H00E 109.5 . . ?
H00C C00L H00G 109.5 . . ?
H00E C00L H00G 109.5 . . ?
C00H C00M H00H 109.5 . . ?
C00H C00M H00L 109.5 . . ?
C00H C00M H00M 109.5 . . ?
H00H C00M H00L 109.5 . . ?
H00H C00M H00M 109.5 . . ?
H00L C00M H00M 109.5 . . ?
O004 C00N H00N 109.5 . . ?
O004 C00N H00O 109.5 . . ?
O004 C00N H00P 109.5 . . ?
H00N C00N H00O 109.5 . . ?
H00N C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
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
S001 O002 1.4399(13) . ?
S001 O003 1.4428(13) . ?
S001 C009 1.7445(12) 7_565 ?
S001 C009 1.7445(12) . ?
O004 C00C 1.3436(15) . ?
O004 C00N 1.4444(15) . ?
O005 C00C 1.2056(15) . ?
N006 C007 1.4198(12) . ?
N006 C007 1.4198(12) 7_565 ?
N006 C00H 1.4851(19) . ?
C007 C009 1.4042(15) . ?
C007 C00E 1.4185(15) . ?
C008 H008 0.9500 . ?
C008 C00A 1.3922(16) . ?
C008 C00D 1.3861(16) . ?
C009 C00K 1.3909(16) . ?
C00A C00C 1.4864(16) . ?
C00A C00F 1.3944(16) . ?
C00B C00D 1.4021(16) . ?
C00B C00G 1.4931(16) . ?
C00B C00I 1.3953(16) . ?
C00D H00D 0.9500 . ?
C00E C00G 1.4089(15) . ?
C00E C00L 1.5138(16) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.3863(16) . ?
C00G C00J 1.4015(16) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00H C00M 1.520(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00K 1.3755(17) . ?
C00K H00K 0.9500 . ?
C00L H00C 0.9800 . ?
C00L H00E 0.9800 . ?
C00L H00G 0.9800 . ?
C00M H00H 0.9800 . ?
C00M H00L 0.9800 . ?
C00M H00M 0.9800 . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
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
_geom_torsion_publ_flag
S001 C009 C00K C00J -173.28(9) . . . . ?
O002 S001 C009 C007 140.98(10) . . . . ?
O002 S001 C009 C00K -43.34(11) . . . . ?
O003 S001 C009 C007 -90.28(10) . . . . ?
O003 S001 C009 C00K 85.40(10) . . . . ?
N006 C007 C009 S001 -3.18(16) . . . . ?
N006 C007 C009 C00K -178.60(11) . . . . ?
N006 C007 C00E C00G 175.39(11) . . . . ?
N006 C007 C00E C00L -10.32(16) . . . . ?
C007 N006 C007 C009 -25.5(2) 7_565 . . . ?
C007 N006 C007 C00E 154.14(9) 7_565 . . . ?
C007 N006 C00H C00M 68.0(13) 7_565 . . . ?
C007 N006 C00H C00M -76.0(13) . . . . ?
C007 C009 C00K C00J 2.33(18) . . . . ?
C007 C00E C00G C00B -176.49(10) . . . . ?
C007 C00E C00G C00J 4.26(16) . . . . ?
C008 C00A C00C O004 -12.38(15) . . . . ?
C008 C00A C00C O005 166.32(12) . . . . ?
C008 C00A C00F C00I -0.22(17) . . . . ?
C009 S001 C009 C007 25.03(13) 7_565 . . . ?
C009 S001 C009 C00K -159.29(6) 7_565 . . . ?
C009 C007 C00E C00G -4.99(15) . . . . ?
C009 C007 C00E C00L 169.30(10) . . . . ?
C00A C008 C00D C00B -0.70(17) . . . . ?
C00A C00F C00I C00B -0.63(18) . . . . ?
C00B C00G C00J C00K -179.43(10) . . . . ?
C00C C00A C00F C00I 177.03(10) . . . . ?
C00D C008 C00A C00C -176.26(10) . . . . ?
C00D C008 C00A C00F 0.88(17) . . . . ?
C00D C00B C00G C00E -133.68(12) . . . . ?
C00D C00B C00G C00J 45.60(15) . . . . ?
C00D C00B C00I C00F 0.80(17) . . . . ?
C00E C007 C009 S001 177.21(8) . . . . ?
C00E C007 C009 C00K 1.78(17) . . . . ?
C00E C00G C00J C00K -0.14(18) . . . . ?
C00F C00A C00C O004 170.45(10) . . . . ?
C00F C00A C00C O005 -10.85(17) . . . . ?
C00G C00B C00D C008 -176.46(10) . . . . ?
C00G C00B C00I C00F 177.04(11) . . . . ?
C00G C00J C00K C009 -3.16(18) . . . . ?
C00H N006 C007 C009 115.84(13) . . . . ?
C00H N006 C007 C00E -64.55(15) . . . . ?
C00I C00B C00D C008 -0.14(17) . . . . ?
C00I C00B C00G C00E 50.12(16) . . . . ?
C00I C00B C00G C00J -130.60(12) . . . . ?
C00L C00E C00G C00B 9.25(17) . . . . ?
C00L C00E C00G C00J -169.99(11) . . . . ?
C00N O004 C00C O005 -2.40(17) . . . . ?
C00N O004 C00C C00A 176.32(10) . . . . ?
