#------------------------------------------------------------------------------
#$Date: 2023-07-05 14:06:41 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568576.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_1568576
loop_
_publ_author_name
'Zhou, Pan-Ke'
'Lin, Xiao-Li'
'Chee, Mun Yin'
'Lew, Wen Siang'
'Zeng, Tao'
'Li, Hao-Hong'
'Chen, Xiong'
'Chen, Zhi-Rong'
'Zheng, Hui-Dong'
_publ_section_title
;
 Switching the memory behaviour from binary to ternary by triggering
 S₆²⁻ relaxation in polysulfide-bearing zinc-organic
 complex molecular memories.
;
_journal_issue                   7
_journal_name_full               'Materials horizons'
_journal_page_first              2535
_journal_page_last               2541
_journal_paper_doi               10.1039/d3mh00037k
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C10 H10 N2 S6 Zn'
_chemical_formula_sum            'C10 H10 N2 S6 Zn'
_chemical_formula_weight         415.95
_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     iterative
_audit_creation_date             2022-10-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-25 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.024(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6639(13)
_cell_length_b                   9.0204(8)
_cell_length_c                   14.8989(19)
_cell_measurement_reflns_used    2503
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.79
_cell_volume                     1664.0(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8104
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.794
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0927 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.7772.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0315
_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)+(0.0275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                994
_reflns_number_total             1461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3mh00037k2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 1568576--1568579.cif.'
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1568576
_shelx_shelxl_version_number     2018/3
_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   0.809
_shelx_estimated_absorpt_t_min   0.809
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C3(H3), C2(H2), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1 Zn 0.500000 0.44004(5) 0.250000 0.0546(2) Uani 1 2 d S T P . .
S3 S 0.33841(6) 0.32328(9) 0.21180(7) 0.0663(3) Uani 1 1 d . . . . .
S2 S 0.34686(7) 0.14212(10) 0.13211(6) 0.0734(3) Uani 1 1 d . . . . .
S1 S 0.41812(8) -0.02229(10) 0.23264(8) 0.0844(4) Uani 1 1 d . . . . .
N1 N 0.52083(18) 0.5827(3) 0.36542(16) 0.0492(6) Uani 1 1 d . . . . .
C5 C 0.6151(3) 0.5940(4) 0.4440(2) 0.0664(9) Uani 1 1 d . . . . .
H5 H 0.672641 0.537056 0.445849 0.080 Uiso 1 1 calc R U . . .
C1 C 0.4399(3) 0.6640(3) 0.3657(2) 0.0619(9) Uani 1 1 d . . . . .
H1 H 0.372693 0.656661 0.312113 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5483(3) 0.7687(4) 0.5214(2) 0.0711(10) Uani 1 1 d . . . . .
H3 H 0.557658 0.831281 0.574039 0.085 Uiso 1 1 calc R U . . .
C2 C 0.4510(3) 0.7582(4) 0.4416(3) 0.0745(10) Uani 1 1 d . . . . .
H2 H 0.392672 0.814401 0.438597 0.089 Uiso 1 1 calc R U . . .
C4 C 0.6314(3) 0.6850(4) 0.5219(2) 0.0744(11) Uani 1 1 d . . . . .
H4 H 0.698951 0.690032 0.575189 0.089 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 0.0033 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'
Zn Zn 0.2839 1.4301 '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
S3 Zn1 S3 125.24(5) . 2_655 ?
N1 Zn1 S3 105.77(7) . . ?
N1 Zn1 S3 105.77(7) 2_655 2_655 ?
N1 Zn1 S3 107.48(7) 2_655 . ?
N1 Zn1 S3 107.48(7) . 2_655 ?
N1 Zn1 N1 103.06(12) 2_655 . ?
S2 S3 Zn1 103.05(4) . . ?
S1 S2 S3 106.29(5) . . ?
S2 S1 S1 108.24(6) . 2_655 ?
C5 N1 Zn1 121.4(2) . . ?
C5 N1 C1 116.9(3) . . ?
C1 N1 Zn1 121.6(2) . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 123.1(3) . . ?
C4 C5 H5 118.5 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.0(3) . . ?
C4 C3 H3 121.0 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
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
Zn1 S3 2.2903(8) . ?
Zn1 S3 2.2903(8) 2_655 ?
Zn1 N1 2.069(2) 2_655 ?
Zn1 N1 2.069(2) . ?
S3 S2 2.0516(12) . ?
S2 S1 2.0389(13) . ?
S1 S1 2.072(2) 2_655 ?
N1 C5 1.328(3) . ?
N1 C1 1.329(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.361(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.361(4) . ?
C3 C4 1.361(4) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
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
Zn1 N1 C5 C4 -179.0(2) . . . . ?
Zn1 N1 C1 C2 179.3(2) . . . . ?
N1 C5 C4 C3 0.5(5) . . . . ?
N1 C1 C2 C3 -1.0(5) . . . . ?
C5 N1 C1 C2 1.2(4) . . . . ?
C1 N1 C5 C4 -0.9(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C4 C3 C2 C1 0.5(5) . . . . ?
