#------------------------------------------------------------------------------
#$Date: 2020-08-07 04:17:54 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558812.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_1558812
loop_
_publ_author_name
'Zhang, Jianhua'
'Wang, Hai-Ping'
'Zhang, Lu-Yin'
'Wei, Shi-Chao'
'Wei, Zhang-Wen'
'Pan, Mei'
'Su, Cheng-Yong'
_publ_section_title
;
 Coordinative-to-Covalent Transformation, Isomerization Dynamics, and
 Logic Gate Application of Dithienylethene Based Photochromic Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03290E
_journal_year                    2020
_chemical_formula_moiety         'C27 H22 N2 O2 S2'
_chemical_formula_sum            'C27 H22 N2 O2 S2'
_chemical_formula_weight         470.58
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-20 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.975(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6968(7)
_cell_length_b                   9.9776(3)
_cell_length_c                   9.3115(2)
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    161(17)
_cell_measurement_theta_max      72.9800
_cell_measurement_theta_min      4.7710
_cell_volume                     2288.97(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      161(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  34.00   1.00    5.00    --  -40.08  38.00 -30.00   99
  2  ω    -30.00  68.00   1.00    5.00    --   40.08 -77.00 120.00   98
  3  ω     33.00 124.00   1.00   15.00    --  105.48 -61.00  90.00   91
  4  ω     34.00 114.00   1.00   15.00    --  105.48 -45.00 -60.00   80
  5  ω     79.00 173.00   1.00   15.00    --  105.48  77.00-150.00   94
  6  ω     80.00 174.00   1.00   15.00    --  105.48  30.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0256379000
_diffrn_orient_matrix_UB_12      0.1330550000
_diffrn_orient_matrix_UB_13      0.0448896000
_diffrn_orient_matrix_UB_21      -0.0048683000
_diffrn_orient_matrix_UB_22      -0.0556645000
_diffrn_orient_matrix_UB_23      0.1528275000
_diffrn_orient_matrix_UB_31      0.0568500000
_diffrn_orient_matrix_UB_32      0.0551373000
_diffrn_orient_matrix_UB_33      0.0459206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3471
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.511
_diffrn_reflns_theta_max         66.511
_diffrn_reflns_theta_min         3.588
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0345
_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)+(0.0492P)²+2.2484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1850
_reflns_number_total             1995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03290e2.cif
_cod_data_source_block           exp_3163
_cod_database_code               1558812
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C4A-C3-CSCl
_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   0.653
_shelx_estimated_absorpt_t_min   0.653
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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: H00J(0.5) H00K(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00F), C00H(H00J,H00K)
3.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E)
3.c Idealised Me refined as rotating group:
 C00G(H00G,H00H,H00I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.898
_oxdiff_exptl_absorpt_empirical_full_min 0.358
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
S01 S 0.62506(2) 0.92039(4) 0.30824(4) 0.02876(16) Uani 1 1 d . . . . .
O002 O 0.84889(5) 0.92306(14) 0.88541(15) 0.0399(3) Uani 1 1 d . . . . .
N003 N 0.72750(6) 0.75477(17) 0.78272(16) 0.0345(4) Uani 1 1 d . . . . .
C004 C 0.60133(6) 0.70666(17) 0.43865(17) 0.0247(4) Uani 1 1 d . . . . .
H004 H 0.6017 0.6366 0.5046 0.030 Uiso 1 1 calc R . . . .
C005 C 0.68218(6) 0.83024(17) 0.55955(17) 0.0248(4) Uani 1 1 d . . . . .
C006 C 0.63698(6) 0.81110(17) 0.45160(17) 0.0249(4) Uani 1 1 d . . . . .
C007 C 0.52547(7) 0.60258(17) 0.28055(17) 0.0244(3) Uani 1 1 d . . . . .
C008 C 0.56357(6) 0.71343(17) 0.31602(17) 0.0244(4) Uani 1 1 d . . . . .
C009 C 0.76731(7) 0.84318(17) 0.76296(18) 0.0269(4) Uani 1 1 d . . . . .
C00A C 0.76654(7) 0.92907(18) 0.6470(2) 0.0310(4) Uani 1 1 d . . . . .
H00A H 0.7944 0.9905 0.6381 0.037 Uiso 1 1 calc R . . . .
C00B C 0.57198(7) 0.82490(18) 0.23392(18) 0.0281(4) Uani 1 1 d . . . . .
C00C C 0.72343(7) 0.92215(18) 0.5440(2) 0.0308(4) Uani 1 1 d . . . . .
H00C H 0.7222 0.9790 0.4647 0.037 Uiso 1 1 calc R . . . .
C00D C 0.68622(7) 0.75070(19) 0.68360(19) 0.0336(4) Uani 1 1 d . . . . .
H00D H 0.6581 0.6910 0.6975 0.040 Uiso 1 1 calc R . . . .
C00E C 0.81240(7) 0.84226(19) 0.87679(19) 0.0316(4) Uani 1 1 d . . . . .
H00E H 0.8126 0.7751 0.9461 0.038 Uiso 1 1 calc R . . . .
C00F C 0.54523(7) 0.46079(18) 0.3106(2) 0.0332(4) Uani 1 1 d . . . . .
H00B H 0.5784 0.4435 0.2636 0.040 Uiso 1 1 calc R . . . .
H00F H 0.5520 0.4461 0.4132 0.040 Uiso 1 1 calc R . . . .
C00G C 0.54470(8) 0.8665(2) 0.0923(2) 0.0394(5) Uani 1 1 d . . . . .
H00G H 0.5137 0.9210 0.1085 0.059 Uiso 1 1 calc GR . . . .
H00H H 0.5332 0.7882 0.0384 0.059 Uiso 1 1 calc GR . . . .
H00I H 0.5697 0.9169 0.0391 0.059 Uiso 1 1 calc GR . . . .
C00H C 0.5000 0.3720(3) 0.2500 0.0460(7) Uani 1 2 d S T P . .
H00J H 0.5128 0.3151 0.1749 0.055 Uiso 0.5 1 calc R . . . .
H00K H 0.4872 0.3151 0.3251 0.055 Uiso 0.5 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
C00B S01 C006 92.60(8) . . ?
C00D N003 C009 117.33(15) . . ?
C006 C004 H004 122.7 . . ?
C006 C004 C008 114.66(15) . . ?
C008 C004 H004 122.7 . . ?
C00C C005 C006 123.12(16) . . ?
C00C C005 C00D 116.80(15) . . ?
C00D C005 C006 120.05(15) . . ?
C004 C006 S01 109.78(12) . . ?
C004 C006 C005 128.17(15) . . ?
C005 C006 S01 121.89(13) . . ?
C007 C007 C008 131.20(9) 2_655 . ?
C007 C007 C00F 110.96(9) 2_655 . ?
C008 C007 C00F 117.80(14) . . ?
C004 C008 C007 121.06(15) . . ?
C00B C008 C004 111.62(15) . . ?
C00B C008 C007 126.98(15) . . ?
N003 C009 C00A 123.06(16) . . ?
N003 C009 C00E 114.74(15) . . ?
C00A C009 C00E 122.19(16) . . ?
C009 C00A H00A 120.7 . . ?
C009 C00A C00C 118.69(16) . . ?
C00C C00A H00A 120.7 . . ?
C008 C00B S01 111.33(12) . . ?
C008 C00B C00G 129.67(16) . . ?
C00G C00B S01 118.88(13) . . ?
C005 C00C H00C 120.1 . . ?
C00A C00C C005 119.75(17) . . ?
C00A C00C H00C 120.1 . . ?
N003 C00D C005 124.32(16) . . ?
N003 C00D H00D 117.8 . . ?
C005 C00D H00D 117.8 . . ?
O002 C00E C009 124.27(18) . . ?
O002 C00E H00E 117.9 . . ?
C009 C00E H00E 117.9 . . ?
C007 C00F H00B 110.7 . . ?
C007 C00F H00F 110.7 . . ?
H00B C00F H00F 108.8 . . ?
C00H C00F C007 105.04(15) . . ?
C00H C00F H00B 110.7 . . ?
C00H C00F H00F 110.7 . . ?
C00B C00G H00G 109.5 . . ?
C00B C00G H00H 109.5 . . ?
C00B C00G H00I 109.5 . . ?
H00G C00G H00H 109.5 . . ?
H00G C00G H00I 109.5 . . ?
H00H C00G H00I 109.5 . . ?
C00F C00H C00F 107.8(2) 2_655 . ?
C00F C00H H00J 110.1 2_655 . ?
C00F C00H H00J 110.1 . . ?
C00F C00H H00K 110.1 2_655 . ?
C00F C00H H00K 110.1 . . ?
H00J C00H H00K 108.5 . . ?
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 C006 1.7330(16) . ?
S01 C00B 1.7261(17) . ?
O002 C00E 1.208(2) . ?
N003 C009 1.343(2) . ?
N003 C00D 1.328(2) . ?
C004 H004 0.9300 . ?
C004 C006 1.364(2) . ?
C004 C008 1.425(2) . ?
C005 C006 1.462(2) . ?
C005 C00C 1.386(2) . ?
C005 C00D 1.399(3) . ?
C007 C007 1.344(3) 2_655 ?
C007 C008 1.475(2) . ?
C007 C00F 1.516(2) . ?
C008 C00B 1.374(2) . ?
C009 C00A 1.378(3) . ?
C009 C00E 1.483(2) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.384(3) . ?
C00B C00G 1.497(2) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F H00B 0.9700 . ?
C00F H00F 0.9700 . ?
C00F C00H 1.504(2) . ?
C00G H00G 0.9600 . ?
C00G H00H 0.9600 . ?
C00G H00I 0.9600 . ?
C00H C00F 1.504(2) 2_655 ?
C00H H00J 0.9700 . ?
C00H H00K 0.9700 . ?
