#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:01:48 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569939.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_1569939
loop_
_publ_author_name
'Zhang, Xiang-Xin'
'Zheng, Hao'
'Mei, Yong-Kang'
'Liu, Yan'
'Liu, Ying-Ying'
'Ji, Ding-Wei'
'Wan, Boshun'
'Chen, Qing-An'
_publ_section_title
;
 Photo-induced imino functionalizations of alkenes via
 intermolecular charge transfer.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              11170
_journal_page_last               11179
_journal_paper_doi               10.1039/d3sc03667g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H25 N O3 S'
_chemical_formula_sum            'C28 H25 N O3 S'
_chemical_formula_weight         455.55
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2dmd7p
_audit_creation_date             2022-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7117(3)
_cell_length_b                   9.2350(2)
_cell_length_c                   18.8993(4)
_cell_measurement_reflns_used    7482
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      74.83
_cell_measurement_theta_min      5.27
_cell_volume                     2353.60(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.5
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19113
_diffrn_reflns_theta_full        75.43
_diffrn_reflns_theta_max         75.43
_diffrn_reflns_theta_min         5.27
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0830P)²+0.4055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                3666
_reflns_number_total             4765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3sc03667g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569937--1569940.cif.
;
_cod_database_code               1569939
_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.a Ternary CH refined with riding coordinates:
 C006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X)
2.d Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00D)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S001 S 0.86872(4) 0.39834(6) 0.53216(3) 0.05467(19) Uani 1 d . . .
N1 N 0.71763(12) 0.66984(17) 0.53533(9) 0.0463(4) Uani 1 d . . .
O003 O 0.91769(13) 0.29574(19) 0.49367(11) 0.0776(5) Uani 1 d . . .
O004 O 0.75797(14) 1.1386(2) 0.29941(10) 0.0769(5) Uani 1 d . . .
O005 O 0.92263(14) 0.4566(2) 0.59779(10) 0.0811(5) Uani 1 d . . .
C006 C 0.80912(14) 0.6866(2) 0.50616(11) 0.0447(4) Uani 1 d . . .
H006 H 0.8641 0.7110 0.5452 0.054 Uiso 1 calc . . R
C1 C 0.71201(14) 0.7214(2) 0.59741(10) 0.0460(4) Uani 1 d . . .
C2 C 0.83135(15) 0.5440(2) 0.47156(11) 0.0475(4) Uani 1 d . . .
H2A H 0.8833 0.5610 0.4439 0.057 Uiso 1 calc . . R
H2B H 0.7725 0.5145 0.4381 0.057 Uiso 1 calc . . R
C009 C 0.61690(15) 0.6962(2) 0.62411(12) 0.0526(5) Uani 1 d . . .
C00A C 0.79678(14) 0.8052(2) 0.44988(11) 0.0452(4) Uani 1 d . . .
C00B C 0.79185(15) 0.8016(2) 0.64616(11) 0.0470(4) Uani 1 d . . .
C00C C 0.87541(16) 0.8957(2) 0.44407(12) 0.0519(5) Uani 1 d . . .
H00C H 0.9361 0.8815 0.4744 0.062 Uiso 1 calc . . R
C00D C 0.77652(17) 1.0290(2) 0.34903(12) 0.0548(5) Uani 1 d . . .
C00E C 0.82871(16) 0.9321(2) 0.62555(11) 0.0516(5) Uani 1 d . . .
H00E H 0.8044 0.9697 0.5802 0.062 Uiso 1 calc . . R
C00F C 0.70789(16) 0.8278(2) 0.40268(12) 0.0569(5) Uani 1 d . . .
H00F H 0.6542 0.7677 0.4051 0.068 Uiso 1 calc . . R
C00G C 0.86580(16) 1.0068(2) 0.39429(12) 0.0556(5) Uani 1 d . . .
H00G H 0.9196 1.0665 0.3914 0.067 Uiso 1 calc . . R
C00H C 0.76011(16) 0.3136(2) 0.55041(11) 0.0513(5) Uani 1 d . . .
C00I C 0.82945(17) 0.7479(3) 0.71434(12) 0.0588(5) Uani 1 d . . .
H00I H 0.8058 0.6607 0.7292 0.071 Uiso 1 calc . . R
C00J C 0.90111(17) 1.0063(3) 0.67176(13) 0.0619(6) Uani 1 d . . .
H00J H 0.9250 1.0937 0.6573 0.074 Uiso 1 calc . . R
C00K C 0.70472(19) 0.2286(3) 0.49777(14) 0.0652(6) Uani 1 d . . .
H00K H 0.7228 0.2197 0.4529 0.078 Uiso 1 calc . . R
C00L C 0.55317(17) 0.5873(3) 0.59461(14) 0.0638(6) Uani 1 d . . .
H00L H 0.5689 0.5310 0.5574 0.077 Uiso 1 calc . . R
C00M C 0.90218(19) 0.8238(3) 0.76049(13) 0.0677(7) Uani 1 d . . .
H00M H 0.9266 0.7875 0.8062 0.081 Uiso 1 calc . . R
C00N C 0.69778(18) 0.9372(3) 0.35251(13) 0.0631(6) Uani 1 d . . .
H00N H 0.6380 0.9494 0.3209 0.076 Uiso 1 calc . . R
C00O C 0.93820(18) 0.9520(3) 0.73905(14) 0.0674(6) Uani 1 d . . .
H00O H 0.9874 1.0020 0.7698 0.081 Uiso 1 calc . . R
C00P C 0.59068(19) 0.7820(3) 0.67862(14) 0.0698(7) Uani 1 d . . .
H00P H 0.6325 0.8562 0.6988 0.084 Uiso 1 calc . . R
C00Q C 0.7354(2) 0.3272(3) 0.61732(13) 0.0686(7) Uani 1 d . . .
H00Q H 0.7731 0.3851 0.6523 0.082 Uiso 1 calc . . R
C00R C 0.6227(2) 0.1574(3) 0.51229(18) 0.0823(8) Uani 1 d . . .
H00R H 0.5845 0.1007 0.4771 0.099 Uiso 1 calc . . R
C00S C 0.8321(2) 1.2468(3) 0.30119(17) 0.0806(8) Uani 1 d . . .
H00A H 0.8061 1.3257 0.2704 0.121 Uiso 1 calc . . GR
H00B H 0.8886 1.2063 0.2848 0.121 Uiso 1 calc . . GR
H00D H 0.8518 1.2816 0.3495 0.121 Uiso 1 calc . . GR
C00T C 0.5975(2) 0.1704(4) 0.5794(2) 0.0888(9) Uani 1 d . . .
H00T H 0.5419 0.1223 0.5893 0.107 Uiso 1 calc . . R
C00U C 0.6536(3) 0.2536(3) 0.63173(19) 0.0867(9) Uani 1 d . . .
H00U H 0.6365 0.2604 0.6770 0.104 Uiso 1 calc . . R
C00V C 0.46619(19) 0.5612(4) 0.61985(19) 0.0841(8) Uani 1 d . . .
H00V H 0.4243 0.4867 0.6002 0.101 Uiso 1 calc . . R
C00W C 0.5028(2) 0.7569(4) 0.70265(17) 0.0869(9) Uani 1 d . . .
H00W H 0.4850 0.8156 0.7382 0.104 Uiso 1 calc . . R
C00X C 0.4417(2) 0.6456(4) 0.67411(19) 0.0929(10) Uani 1 d . . .
H00X H 0.3836 0.6271 0.6915 0.111 Uiso 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'
S S 0.3331 0.5567 '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
O003 S001 C2 106.24(10) . . ?
O003 S001 C00H 107.12(11) . . ?
O005 S001 O003 118.23(12) . . ?
O005 S001 C2 108.50(11) . . ?
O005 S001 C00H 108.56(11) . . ?
C00H S001 C2 107.76(10) . . ?
C1 N1 C006 120.14(17) . . ?
C00D O004 C00S 117.3(2) . . ?
N1 C006 H006 109.6 . . ?
N1 C006 C2 108.71(15) . . ?
N1 C006 C00A 110.24(15) . . ?
C2 C006 H006 109.6 . . ?
C00A C006 H006 109.6 . . ?
C00A C006 C2 109.19(15) . . ?
N1 C1 C009 116.79(18) . . ?
N1 C1 C00B 126.17(17) . . ?
C00B C1 C009 117.03(17) . . ?
S001 C2 H2A 108.4 . . ?
S001 C2 H2B 108.4 . . ?
C006 C2 S001 115.66(14) . . ?
C006 C2 H2A 108.4 . . ?
C006 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C00L C009 C1 120.2(2) . . ?
C00L C009 C00P 118.8(2) . . ?
C00P C009 C1 121.0(2) . . ?
C00C C00A C006 120.18(18) . . ?
C00C C00A C00F 117.63(19) . . ?
C00F C00A C006 122.19(17) . . ?
C00E C00B C1 121.36(18) . . ?
C00E C00B C00I 118.5(2) . . ?
C00I C00B C1 120.17(19) . . ?
C00A C00C H00C 119.2 . . ?
C00G C00C C00A 121.5(2) . . ?
C00G C00C H00C 119.2 . . ?
O004 C00D C00G 124.7(2) . . ?
O004 C00D C00N 115.8(2) . . ?
C00G C00D C00N 119.6(2) . . ?
C00B C00E H00E 119.7 . . ?
C00J C00E C00B 120.7(2) . . ?
C00J C00E H00E 119.7 . . ?
C00A C00F H00F 119.3 . . ?
C00N C00F C00A 121.3(2) . . ?
C00N C00F H00F 119.3 . . ?
C00C C00G H00G 120.1 . . ?
C00D C00G C00C 119.9(2) . . ?
C00D C00G H00G 120.1 . . ?
C00K C00H S001 118.88(17) . . ?
C00Q C00H S001 119.69(19) . . ?
C00Q C00H C00K 121.3(2) . . ?
C00B C00I H00I 119.8 . . ?
C00B C00I C00M 120.4(2) . . ?
C00M C00I H00I 119.8 . . ?
C00E C00J H00J 119.8 . . ?
C00O C00J C00E 120.5(2) . . ?
C00O C00J H00J 119.8 . . ?
C00H C00K H00K 120.3 . . ?
C00R C00K C00H 119.4(2) . . ?
C00R C00K H00K 120.3 . . ?
C009 C00L H00L 119.7 . . ?
C009 C00L C00V 120.6(3) . . ?
C00V C00L H00L 119.7 . . ?
C00I C00M H00M 119.8 . . ?
C00O C00M C00I 120.4(2) . . ?
C00O C00M H00M 119.8 . . ?
C00D C00N H00N 120.0 . . ?
C00F C00N C00D 120.1(2) . . ?
C00F C00N H00N 120.0 . . ?
C00J C00O H00O 120.2 . . ?
C00M C00O C00J 119.7(2) . . ?
C00M C00O H00O 120.2 . . ?
C009 C00P H00P 119.9 . . ?
C00W C00P C009 120.2(3) . . ?
C00W C00P H00P 119.9 . . ?
C00H C00Q H00Q 120.6 . . ?
C00H C00Q C00U 118.8(3) . . ?
C00U C00Q H00Q 120.6 . . ?
C00K C00R H00R 120.2 . . ?
C00K C00R C00T 119.6(3) . . ?
C00T C00R H00R 120.2 . . ?
O004 C00S H00A 109.5 . . ?
O004 C00S H00B 109.5 . . ?
O004 C00S H00D 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00D 109.5 . . ?
H00B C00S H00D 109.5 . . ?
C00R C00T H00T 119.7 . . ?
C00U C00T C00R 120.6(3) . . ?
C00U C00T H00T 119.7 . . ?
C00Q C00U H00U 119.9 . . ?
C00T C00U C00Q 120.2(3) . . ?
C00T C00U H00U 119.9 . . ?
C00L C00V H00V 120.0 . . ?
C00X C00V C00L 120.0(3) . . ?
C00X C00V H00V 120.0 . . ?
C00P C00W H00W 119.9 . . ?
C00X C00W C00P 120.2(3) . . ?
C00X C00W H00W 119.9 . . ?
C00V C00X H00X 119.9 . . ?
C00W C00X C00V 120.2(3) . . ?
C00W C00X H00X 119.9 . . ?
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 O003 1.4335(17) . ?
S001 O005 1.4291(18) . ?
S001 C2 1.781(2) . ?
S001 C00H 1.771(2) . ?
N1 C006 1.467(2) . ?
N1 C1 1.281(3) . ?
O004 C00D 1.372(3) . ?
O004 C00S 1.422(3) . ?
C006 H006 0.9800 . ?
C006 C2 1.526(3) . ?
C006 C00A 1.515(3) . ?
C1 C009 1.499(3) . ?
C1 C00B 1.494(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C009 C00L 1.382(3) . ?
C009 C00P 1.398(3) . ?
C00A C00C 1.384(3) . ?
C00A C00F 1.390(3) . ?
C00B C00E 1.389(3) . ?
C00B C00I 1.390(3) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.382(3) . ?
C00D C00G 1.376(3) . ?
C00D C00N 1.384(3) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.380(3) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.375(3) . ?
C00G H00G 0.9300 . ?
C00H C00K 1.382(3) . ?
C00H C00Q 1.373(3) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.390(4) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.376(3) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.372(4) . ?
C00L H00L 0.9300 . ?
C00L C00V 1.383(3) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.372(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00W 1.382(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.380(4) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.379(5) . ?
C00S H00A 0.9600 . ?
C00S H00B 0.9600 . ?
C00S H00D 0.9600 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.373(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.377(5) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.373(5) . ?
C00X H00X 0.9300 . ?
