#------------------------------------------------------------------------------
#$Date: 2022-11-15 01:03:51 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131004.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_7131004
loop_
_publ_author_name
'Xu, Zixuan'
'Wang, Zhaoyu'
'Zhang, Yanyun'
'Yao, Xiaokang'
'Ding, Meijuan'
'Shi, Huifang'
'An, Zhongfu'
_publ_section_title
;
 Self-contained photo-acid generators with high quantum yields triggered
 by photo-cyclization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04941D
_journal_year                    2022
_chemical_formula_moiety         'C17 H10 Cl N O S'
_chemical_formula_sum            'C17 H10 Cl N O S'
_chemical_formula_weight         311.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-22 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.386(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.022(2)
_cell_length_b                   7.1624(10)
_cell_length_c                   16.3850(18)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.326
_cell_measurement_theta_min      2.489
_cell_volume                     1410.4(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         2.487
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0413
_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)+(0.0372P)²+0.6376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2079
_reflns_number_total             2889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04941d2.cif
_cod_data_source_block           01173clscz_0m
_cod_original_cell_volume        1410.4(4)
_cod_database_code               7131004
_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   0.952
_shelx_estimated_absorpt_t_min   0.893
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
S01 S 0.10459(5) 1.04110(8) 0.30512(4) 0.0595(2) Uani 1 1 d . . . . .
Cl02 Cl 0.20982(6) 0.52217(10) 0.21412(4) 0.0700(2) Uani 1 1 d . . . . .
O003 O 0.08968(12) 0.7250(2) 0.43850(10) 0.0556(4) Uani 1 1 d . . . . .
N004 N 0.25697(13) 0.6062(2) 0.40287(11) 0.0425(4) Uani 1 1 d . . . . .
C005 C 0.15569(16) 0.8168(3) 0.31038(14) 0.0414(5) Uani 1 1 d . . . . .
C006 C 0.25387(18) 0.4309(3) 0.44347(13) 0.0437(5) Uani 1 1 d . . . . .
C007 C 0.16397(17) 0.7176(3) 0.38942(14) 0.0421(5) Uani 1 1 d . . . . .
C008 C 0.36622(16) 0.6334(3) 0.37375(13) 0.0427(5) Uani 1 1 d . . . . .
C009 C 0.43063(18) 0.4769(3) 0.39506(14) 0.0471(5) Uani 1 1 d . . . . .
C00A C 0.35879(19) 0.3473(3) 0.43692(13) 0.0480(5) Uani 1 1 d . . . . .
C00B C 0.16670(17) 0.7460(3) 0.23395(14) 0.0467(5) Uani 1 1 d . . . . .
C00C C 0.41164(18) 0.7862(3) 0.33497(15) 0.0522(6) Uani 1 1 d . . . . .
H00C H 0.3689 0.8908 0.3221 0.063 Uiso 1 1 calc R . . . .
C00D C 0.13476(18) 0.8704(4) 0.17069(15) 0.0556(6) Uani 1 1 d . . . . .
H00D H 0.1369 0.8426 0.1153 0.067 Uiso 1 1 calc R . . . .
C00E C 0.1658(2) 0.3418(3) 0.48002(14) 0.0510(6) Uani 1 1 d . . . . .
H00E H 0.0968 0.3991 0.4841 0.061 Uiso 1 1 calc R . . . .
C00F C 0.1850(2) 0.1639(3) 0.51015(15) 0.0624(7) Uani 1 1 d . . . . .
H00F H 0.1276 0.1004 0.5351 0.075 Uiso 1 1 calc R . . . .
C00G C 0.3750(2) 0.1680(4) 0.46769(16) 0.0629(7) Uani 1 1 d . . . . .
H00G H 0.4438 0.1097 0.4638 0.075 Uiso 1 1 calc R . . . .
C00H C 0.5428(2) 0.4728(4) 0.37552(16) 0.0608(7) Uani 1 1 d . . . . .
H00H H 0.5867 0.3697 0.3889 0.073 Uiso 1 1 calc R . . . .
C00I C 0.52343(19) 0.7772(4) 0.31609(16) 0.0607(7) Uani 1 1 d . . . . .
H00I H 0.5559 0.8771 0.2893 0.073 Uiso 1 1 calc R . . . .
C00J C 0.5875(2) 0.6229(4) 0.33628(17) 0.0669(7) Uani 1 1 d . . . . .
H00J H 0.6622 0.6210 0.3230 0.080 Uiso 1 1 calc R . . . .
C00K C 0.1008(2) 1.0347(4) 0.20137(17) 0.0625(7) Uani 1 1 d . . . . .
H00K H 0.0776 1.1347 0.1690 0.075 Uiso 1 1 calc R . . . .
C00L C 0.2878(3) 0.0783(4) 0.50392(17) 0.0696(8) Uani 1 1 d . . . . .
H00L H 0.2980 -0.0417 0.5245 0.083 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C00K S01 C005 91.47(12) . . ?
C007 N004 C006 123.52(17) . . ?
C007 N004 C008 128.00(18) . . ?
C008 N004 C006 108.23(16) . . ?
C007 C005 S01 120.59(16) . . ?
C00B C005 S01 110.14(17) . . ?
C00B C005 C007 128.4(2) . . ?
C00A C006 N004 107.90(18) . . ?
C00E C006 N004 129.7(2) . . ?
C00E C006 C00A 122.3(2) . . ?
O003 C007 N004 121.4(2) . . ?
O003 C007 C005 121.52(19) . . ?
N004 C007 C005 116.92(18) . . ?
C009 C008 N004 108.44(18) . . ?
C00C C008 N004 129.81(19) . . ?
C00C C008 C009 121.7(2) . . ?
C008 C009 C00A 107.31(18) . . ?
C00H C009 C008 119.4(2) . . ?
C00H C009 C00A 133.2(2) . . ?
C006 C00A C009 108.04(19) . . ?
C00G C00A C006 119.0(2) . . ?
C00G C00A C009 133.0(2) . . ?
C005 C00B Cl02 123.94(18) . . ?
C005 C00B C00D 114.2(2) . . ?
C00D C00B Cl02 121.84(19) . . ?
C008 C00C H00C 121.3 . . ?
C008 C00C C00I 117.4(2) . . ?
C00I C00C H00C 121.3 . . ?
C00B C00D H00D 124.6 . . ?
C00K C00D C00B 110.9(2) . . ?
C00K C00D H00D 124.6 . . ?
C006 C00E H00E 121.4 . . ?
C00F C00E C006 117.1(2) . . ?
C00F C00E H00E 121.4 . . ?
C00E C00F H00F 119.2 . . ?
C00E C00F C00L 121.5(2) . . ?
C00L C00F H00F 119.2 . . ?
C00A C00G H00G 120.5 . . ?
C00L C00G C00A 119.1(2) . . ?
C00L C00G H00G 120.5 . . ?
C009 C00H H00H 120.5 . . ?
C00J C00H C009 118.9(2) . . ?
C00J C00H H00H 120.5 . . ?
C00C C00I H00I 119.3 . . ?
C00J C00I C00C 121.3(2) . . ?
C00J C00I H00I 119.3 . . ?
C00H C00J C00I 121.2(2) . . ?
C00H C00J H00J 119.4 . . ?
C00I C00J H00J 119.4 . . ?
S01 C00K H00K 123.3 . . ?
C00D C00K S01 113.3(2) . . ?
C00D C00K H00K 123.3 . . ?
C00F C00L H00L 119.5 . . ?
C00G C00L C00F 121.0(2) . . ?
C00G C00L H00L 119.5 . . ?
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
S01 C005 1.721(2) . ?
S01 C00K 1.700(3) . ?
Cl02 C00B 1.718(2) . ?
O003 C007 1.217(2) . ?
N004 C006 1.422(3) . ?
N004 C007 1.387(3) . ?
N004 C008 1.422(3) . ?
C005 C007 1.479(3) . ?
C005 C00B 1.361(3) . ?
C006 C00A 1.403(3) . ?
C006 C00E 1.384(3) . ?
C008 C009 1.402(3) . ?
C008 C00C 1.384(3) . ?
C009 C00A 1.451(3) . ?
C009 C00H 1.394(3) . ?
C00A C00G 1.391(3) . ?
C00B C00D 1.413(3) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.388(3) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.347(4) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.384(3) . ?
C00F H00F 0.9300 . ?
C00F C00L 1.386(4) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.377(4) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.369(4) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.383(4) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
