#------------------------------------------------------------------------------
#$Date: 2023-07-05 14:06:41 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568577.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_1568577
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         'C12 H8 N2 S6 Zn'
_chemical_formula_sum            'C12 H8 N2 S6 Zn'
_chemical_formula_weight         437.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                109.535(4)
_cell_angle_beta                 99.066(4)
_cell_angle_gamma                100.714(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1617(9)
_cell_length_b                   9.4765(10)
_cell_length_c                   12.0105(15)
_cell_measurement_reflns_used    6046
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.39
_cell_volume                     835.64(17)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21633
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.359
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0827 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.8623.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.728
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0667
_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)+(0.0828P)²+3.1697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2195
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3mh00037k2.cif
_cod_data_source_block           00000
_cod_depositor_comments
'Adding full bibliography for 1568576--1568579.cif.'
_cod_database_code               1568577
_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   0.777
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C10(H10), C6(H6), C8(H8), C3(H3), C9(H9), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn01 Zn 0.27791(10) 0.24732(9) 0.66729(7) 0.0530(3) Uani 1 1 d . . . . .
S1 S 0.0262(3) 0.0816(2) 0.6516(2) 0.0680(6) Uani 1 1 d . . . . .
S6 S 0.5374(3) 0.2328(4) 0.7554(3) 0.0986(9) Uani 1 1 d . . . . .
S2 S -0.0188(3) 0.1924(3) 0.8193(3) 0.0939(9) Uani 1 1 d . . . . .
S5 S 0.4990(3) 0.1296(4) 0.8748(3) 0.0963(9) Uani 1 1 d . . . . .
S3 S 0.1220(4) 0.1277(3) 0.9435(2) 0.0979(9) Uani 1 1 d . . . . .
S4 S 0.3759(4) 0.2556(5) 0.9937(2) 0.1307(14) Uani 1 1 d . . . . .
N2 N 0.2405(7) 0.4693(6) 0.7153(5) 0.0511(13) Uani 1 1 d . . . . .
N1 N 0.3026(7) 0.2869(6) 0.5090(5) 0.0474(13) Uani 1 1 d . . . . .
C12 C 0.2676(7) 0.4204(7) 0.5114(6) 0.0434(14) Uani 1 1 d . . . . .
C11 C 0.2326(7) 0.5185(7) 0.6205(6) 0.0455(15) Uani 1 1 d . . . . .
C4 C 0.2654(8) 0.4692(8) 0.4128(6) 0.0519(16) Uani 1 1 d . . . . .
C7 C 0.1932(8) 0.6572(7) 0.6266(7) 0.0522(17) Uani 1 1 d . . . . .
C1 C 0.3389(9) 0.1966(9) 0.4102(7) 0.0585(18) Uani 1 1 d . . . . .
H1 H 0.363391 0.103899 0.408297 0.070 Uiso 1 1 calc R U . . .
C5 C 0.2230(9) 0.6122(10) 0.4225(8) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.219571 0.643848 0.356928 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2095(10) 0.5586(9) 0.8160(7) 0.0619(19) Uani 1 1 d . . . . .
H10 H 0.215705 0.526670 0.881519 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1882(9) 0.7015(9) 0.5245(8) 0.066(2) Uani 1 1 d . . . . .
H6 H 0.160489 0.793634 0.528298 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1591(10) 0.7468(9) 0.7344(8) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.130321 0.839401 0.741693 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3033(10) 0.3718(10) 0.3090(7) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.302572 0.398811 0.241315 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1684(10) 0.6974(9) 0.8293(8) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.147153 0.756564 0.902049 0.084 Uiso 1 1 calc R U . . .
C2 C 0.3412(10) 0.2377(10) 0.3076(7) 0.067(2) Uani 1 1 d . . . . .
H2 H 0.368507 0.173359 0.239455 0.081 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
S6 Zn01 S1 123.07(9) . . ?
N2 Zn01 S1 107.86(16) . . ?
N2 Zn01 S6 115.41(18) . . ?
N2 Zn01 N1 80.4(2) . . ?
N1 Zn01 S1 115.16(16) . . ?
N1 Zn01 S6 107.19(16) . . ?
S2 S1 Zn01 99.61(11) . . ?
S5 S6 Zn01 107.19(12) . . ?
S1 S2 S3 107.56(14) . . ?
S6 S5 S4 107.9(2) . . ?
S2 S3 S4 109.59(18) . . ?
S5 S4 S3 106.29(18) . . ?
C11 N2 Zn01 111.9(4) . . ?
C10 N2 Zn01 130.2(5) . . ?
C10 N2 C11 117.7(6) . . ?
C12 N1 Zn01 112.0(4) . . ?
C1 N1 Zn01 128.9(5) . . ?
C1 N1 C12 119.1(6) . . ?
N1 C12 C11 118.2(6) . . ?
N1 C12 C4 123.0(6) . . ?
C4 C12 C11 118.8(6) . . ?
N2 C11 C12 117.1(6) . . ?
N2 C11 C7 122.7(6) . . ?
C7 C11 C12 120.2(6) . . ?
C12 C4 C5 119.2(7) . . ?
C3 C4 C12 117.0(7) . . ?
C3 C4 C5 123.7(7) . . ?
C11 C7 C6 119.6(7) . . ?
C11 C7 C8 117.6(7) . . ?
C8 C7 C6 122.8(7) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(7) . . ?
C2 C1 H1 119.2 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(7) . . ?
C6 C5 H5 119.4 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(8) . . ?
C9 C10 H10 118.4 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(7) . . ?
C8 C9 H9 120.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 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
Zn01 S1 2.281(2) . ?
Zn01 S6 2.264(2) . ?
Zn01 N2 2.082(5) . ?
Zn01 N1 2.090(5) . ?
S1 S2 2.063(4) . ?
S6 S5 2.019(3) . ?
S2 S3 2.063(4) . ?
S5 S4 2.057(4) . ?
S3 S4 2.076(4) . ?
N2 C11 1.364(8) . ?
N2 C10 1.317(9) . ?
N1 C12 1.340(8) . ?
N1 C1 1.325(9) . ?
C12 C11 1.437(9) . ?
C12 C4 1.407(9) . ?
C11 C7 1.392(9) . ?
C4 C5 1.432(11) . ?
C4 C3 1.400(11) . ?
C7 C6 1.421(11) . ?
C7 C8 1.392(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.414(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.343(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(11) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.366(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.357(12) . ?
C9 H9 0.9300 . ?
C2 H2 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
Zn01 N2 C11 C12 -6.0(7) . . . . ?
Zn01 N2 C11 C7 174.2(5) . . . . ?
Zn01 N2 C10 C9 -172.5(6) . . . . ?
Zn01 N1 C12 C11 4.4(7) . . . . ?
Zn01 N1 C12 C4 -176.2(5) . . . . ?
Zn01 N1 C1 C2 176.3(5) . . . . ?
N2 C11 C7 C6 179.6(6) . . . . ?
N2 C11 C7 C8 -0.7(9) . . . . ?
N2 C10 C9 C8 -0.2(12) . . . . ?
N1 C12 C11 N2 1.1(8) . . . . ?
N1 C12 C11 C7 -179.1(5) . . . . ?
N1 C12 C4 C5 178.7(6) . . . . ?
N1 C12 C4 C3 -0.5(9) . . . . ?
N1 C1 C2 C3 -0.9(11) . . . . ?
C12 N1 C1 C2 -0.1(10) . . . . ?
C12 C11 C7 C6 -0.1(9) . . . . ?
C12 C11 C7 C8 179.5(6) . . . . ?
C12 C4 C5 C6 1.1(11) . . . . ?
C12 C4 C3 C2 -0.5(10) . . . . ?
C11 N2 C10 C9 0.6(11) . . . . ?
C11 C12 C4 C5 -2.0(9) . . . . ?
C11 C12 C4 C3 178.8(6) . . . . ?
C11 C7 C6 C5 -0.8(10) . . . . ?
C11 C7 C8 C9 1.1(10) . . . . ?
C4 C12 C11 N2 -178.3(5) . . . . ?
C4 C12 C11 C7 1.6(9) . . . . ?
C4 C5 C6 C7 0.3(11) . . . . ?
C4 C3 C2 C1 1.1(11) . . . . ?
C7 C8 C9 C10 -0.7(12) . . . . ?
C1 N1 C12 C11 -178.5(6) . . . . ?
C1 N1 C12 C4 0.8(9) . . . . ?
C5 C4 C3 C2 -179.6(7) . . . . ?
C10 N2 C11 C12 179.6(6) . . . . ?
C10 N2 C11 C7 -0.2(9) . . . . ?
C6 C7 C8 C9 -179.2(7) . . . . ?
C8 C7 C6 C5 179.6(7) . . . . ?
C3 C4 C5 C6 -179.8(7) . . . . ?
