#------------------------------------------------------------------------------
#$Date: 2019-11-26 02:00:58 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242353 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/23/4132370.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_4132370
loop_
_publ_author_name
'Liu, Guofeng'
'Sheng, Jianhui'
'Wu, Hongwei'
'Yang, Chaolong'
'Yang, Guangbao'
'Li, Yongxin'
'Ganguly, Rakesh'
'Zhu, Liangliang'
'Zhao, Yanli'
_publ_section_title
;
 Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and
 H-Aggregation of Building Blocks.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6467
_journal_page_last               6473
_journal_paper_doi               10.1021/jacs.8b03309
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C10 H8 N2 S2'
_chemical_formula_weight         220.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5100(3)
_cell_length_b                   8.6267(3)
_cell_length_c                   17.3423(7)
_cell_measurement_reflns_used    2513
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.7661
_cell_measurement_theta_min      2.3488
_cell_volume                     973.94(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5543
_diffrn_reflns_theta_full        30.94
_diffrn_reflns_theta_max         30.94
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.409
_refine_ls_abs_structure_details
;

Flack x determined using 506 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0377
_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)+(0.0196P)²+1.0407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                1352
_reflns_number_total             1550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b03309_si_002.cif
_cod_data_source_block           zhao154m
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4132370
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
C C1 0.8758(5) 0.6031(3) 0.58192(16) 0.0223(6) Uani d . . 1
H H1 1.009789 0.632233 0.565724 0.027 Uiso calc U R 1
C C2 0.8587(5) 0.4891(3) 0.63767(15) 0.0196(5) Uani d . . 1
H H2 0.97765 0.441651 0.65888 0.023 Uiso calc U R 1
C C3 0.6637(5) 0.4454(3) 0.66194(15) 0.0167(5) Uani d . . 1
C C4 0.4950(5) 0.5171(3) 0.62879(18) 0.0204(6) Uani d . . 1
H H4 0.359467 0.489475 0.643708 0.025 Uiso calc U R 1
C C5 0.5287(5) 0.6304(3) 0.57316(18) 0.0216(6) Uani d . . 1
H H5 0.412389 0.679153 0.550675 0.026 Uiso calc U R 1
N N1 0.7154(4) 0.6749(3) 0.54939(14) 0.0212(5) Uani d . . 1
S S1 0.64953(10) 0.29662(8) 0.73302(4) 0.01717(15) Uani d . . 1
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'
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_site_symmetry_3
_geom_angle
N1 C1 C2 . 124.1(3)
N1 C1 H1 . 118.0
C2 C1 H1 . 118.0
C1 C2 C3 . 118.6(3)
C1 C2 H2 . 120.7
C3 C2 H2 . 120.7
C4 C3 C2 . 118.5(3)
C4 C3 S1 . 124.6(2)
C2 C3 S1 . 116.9(2)
C3 C4 C5 . 118.5(3)
C3 C4 H4 . 120.8
C5 C4 H4 . 120.8
N1 C5 C4 . 123.9(3)
N1 C5 H5 . 118.0
C4 C5 H5 . 118.0
C5 N1 C1 . 116.5(3)
C3 S1 S1 3_656 104.47(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.339(4)
C1 C2 . 1.384(4)
C1 H1 . 0.95
C2 C3 . 1.389(4)
C2 H2 . 0.95
C3 C4 . 1.385(4)
C3 S1 . 1.782(3)
C4 C5 . 1.391(4)
C4 H4 . 0.95
C5 N1 . 1.339(4)
C5 H5 . 0.95
S1 S1 3_656 2.0340(13)
