#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:22:09 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569604.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_1569604
loop_
_publ_author_name
'Wang, Zhi-Jie'
'Ni, Hao-Fei'
'Zhang, Tie'
'Li, Jie'
'Lun, Meng-Meng'
'Fu, Da-Wei'
'Zhang, Zhi-Xu'
'Zhang, Yi'
_publ_section_title
;
 Targeted regulation and optimization of multifunctional phase transition
 materials by novel void occupancy engineering.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              9041
_journal_page_last               9047
_journal_paper_doi               10.1039/d3sc02652c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C3 Cd N3 S3, 2(C3.5 N0.5)'
_chemical_formula_sum            'C10 Cd N4 S3'
_chemical_formula_weight         384.72
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_date             2023-05-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            2
_cell_length_a                   9.703(2)
_cell_length_b                   9.703(2)
_cell_length_c                   10.837(2)
_cell_measurement_reflns_used    784
_cell_measurement_temperature    353.00
_cell_measurement_theta_max      15.52
_cell_measurement_theta_min      2.44
_cell_volume                     883.6(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      353.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2586
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15587
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.709
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_min         2.424
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4323
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             368
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         323
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.1329
_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)+(0.0238P)²+20.4300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                134
_reflns_number_total             323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02652c2.cif
_cod_data_source_block           TEMA_Cd_353k
_cod_depositor_comments
'Adding full bibliography for 1569598--1569604.cif.'
_cod_original_cell_volume        883.5(4)
_cod_database_code               1569604
_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.
;
_olex2_refinement_description
;
1. Shared sites
{S006, N2}
2. Restrained distances
 N1-C4 = C4-C005
 1.5 with sigma of 0.02
 N1-C1
 1.5 with sigma of 0.01
 C005-N1
 2.4 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 18A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 18A
Uanis(S006) = Uanis(N2)
4. Others
 Fixed Sof: C005(0.25) S006(0.25) N2(0.25) C4(0.25) C1(0.083333)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Cd01 Cd 0.000000 0.000000 0.500000 0.169(3) Uani 1 12 d S TU P . .
C003 C 0.224(6) 0.112(3) 0.750000 0.193(6) Uani 1 4 d S TU P . .
C005 C 0.441(3) -0.118(6) 0.627(4) 0.193(6) Uani 0.5 2 d DS TU P . .
S006 S 0.279(2) 0.1393(10) 0.6289(12) 0.201(5) Uani 0.5 2 d S TU P . .
N2 N 0.279(2) 0.1393(10) 0.6289(12) 0.201(5) Uani 0.5 2 d S TU P . .
N1 N 0.333333 -0.333333 0.750000 0.192(6) Uani 1 12 d DS TU P . .
C4 C 0.350(7) -0.170(3) 0.750000 0.197(8) Uani 0.5 2 d DS TU P . .
C1 C 0.333333 -0.333333 0.8885(10) 0.192(6) Uiso 0.5 6 d DS U P . .
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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S006 Cd01 S006 96.1(4) 13_556 15_556 ?
S006 Cd01 S006 83.9(4) 3 14_556 ?
S006 Cd01 S006 96.1(4) . 2 ?
S006 Cd01 S006 83.9(4) 13_556 3 ?
S006 Cd01 S006 83.9(4) 13_556 2 ?
S006 Cd01 S006 180.0 15_556 3 ?
S006 Cd01 S006 96.1(4) 15_556 14_556 ?
S006 Cd01 S006 180.0 13_556 . ?
S006 Cd01 S006 83.9(4) . 14_556 ?
S006 Cd01 S006 83.9(4) 15_556 . ?
S006 Cd01 S006 96.1(4) 3 2 ?
S006 Cd01 S006 96.1(4) 3 . ?
S006 Cd01 S006 180.0(5) 14_556 2 ?
S006 Cd01 S006 96.1(4) 13_556 14_556 ?
S006 Cd01 S006 83.9(4) 15_556 2 ?
S006 C003 S006 142(5) 16_557 . ?
C4 C005 C4 48(4) . 11_656 ?
C4 C005 C4 48(4) . 20_655 ?
C4 C005 C4 0(2) 11_656 20_655 ?
C4 C005 C1 78.0(18) 11_656 16_557 ?
C4 C005 C1 78.0(18) 20_655 11_656 ?
C4 C005 C1 78.0(18) 20_655 17_547 ?
C4 C005 C1 78.0(18) 20_655 18_657 ?
C4 C005 C1 78.0(18) . 17_547 ?
C4 C005 C1 78.0(18) . 10_556 ?
C4 C005 C1 78.0(18) . 16_557 ?
C4 C005 C1 78.0(18) 11_656 10_556 ?
C4 C005 C1 78.0(18) 20_655 12_546 ?
C4 C005 C1 78.0(18) 20_655 10_556 ?
C4 C005 C1 78.0(18) 11_656 17_547 ?
C4 C005 C1 78.0(18) . 12_546 ?
C4 C005 C1 78.0(18) . 18_657 ?
C4 C005 C1 78.0(18) 11_656 12_546 ?
C4 C005 C1 78.0(18) 11_656 11_656 ?
C4 C005 C1 78.0(18) 11_656 18_657 ?
C4 C005 C1 78.0(18) . 11_656 ?
C4 C005 C1 78.0(18) 20_655 16_557 ?
C1 C005 C1 0.0 18_657 10_556 ?
C1 C005 C1 0.0 10_556 11_656 ?
C1 C005 C1 0.0 10_556 12_546 ?
C1 C005 C1 0.0 16_557 10_556 ?
C1 C005 C1 0.0 18_657 12_546 ?
C1 C005 C1 0.0 18_657 17_547 ?
C1 C005 C1 0.0 16_557 11_656 ?
C1 C005 C1 0.0 16_557 17_547 ?
C1 C005 C1 0.0 11_656 12_546 ?
C1 C005 C1 0.0 10_556 17_547 ?
C1 C005 C1 0.0 16_557 12_546 ?
C1 C005 C1 0.0 11_656 17_547 ?
C1 C005 C1 0.0 17_547 12_546 ?
C1 C005 C1 0.0 18_657 11_656 ?
C1 C005 C1 0.0 18_657 16_557 ?
C003 S006 Cd01 102(2) . . ?
C4 N1 C4 0.000(4) 19 10_556 ?
C4 N1 C4 120.00(2) . 3_655 ?
C4 N1 C4 119.999(12) 11_656 21_545 ?
C4 N1 C4 71(4) 19 . ?
C4 N1 C4 120.00(2) 19 21_545 ?
C4 N1 C4 71(4) 10_556 . ?
C4 N1 C4 0(3) 11_656 20_655 ?
C4 N1 C4 49(4) 19 2_545 ?
C4 N1 C4 71(4) 11_656 3_655 ?
C4 N1 C4 49(4) 10_556 2_545 ?
C4 N1 C4 169(4) . 21_545 ?
C4 N1 C4 120.002(4) . 2_545 ?
C4 N1 C4 49(4) 3_655 21_545 ?
C4 N1 C4 120.000(6) 19 11_656 ?
C4 N1 C4 169(4) 10_556 3_655 ?
C4 N1 C4 120.000(6) 10_556 11_656 ?
C4 N1 C4 119.998(19) 2_545 3_655 ?
C4 N1 C4 49(4) . 11_656 ?
C4 N1 C4 71(4) 20_655 3_655 ?
C4 N1 C4 169(4) 2_545 11_656 ?
C4 N1 C4 120.00(2) 10_556 21_545 ?
C4 N1 C4 120.000(6) 19 20_655 ?
C4 N1 C4 71(4) 2_545 21_545 ?
C4 N1 C4 120.000(6) 10_556 20_655 ?
C4 N1 C4 119.999(12) 20_655 21_545 ?
C4 N1 C4 49(4) . 20_655 ?
C4 N1 C4 169(4) 2_545 20_655 ?
C4 N1 C4 169(4) 19 3_655 ?
C1 N1 C4 90.000(5) 12_546 3_655 ?
C1 N1 C4 90.000(11) . 21_545 ?
C1 N1 C4 90.000(7) 12_546 2_545 ?
C1 N1 C4 90.000(5) . 3_655 ?
C1 N1 C4 90.000(7) 12_546 20_655 ?
C1 N1 C4 90.000(7) 12_546 11_656 ?
C1 N1 C4 90.000(7) 12_546 10_556 ?
C1 N1 C4 90.000(8) . 11_656 ?
C1 N1 C4 90.000(10) . 19 ?
C1 N1 C4 90.000(10) 12_546 . ?
C1 N1 C4 90.000(8) . 20_655 ?
C1 N1 C4 90.000(12) . . ?
C1 N1 C4 90.000(8) . 2_545 ?
C1 N1 C4 90.000(7) 12_546 19 ?
C1 N1 C4 90.000(11) 12_546 21_545 ?
C1 N1 C4 90.000(10) . 10_556 ?
C1 N1 C1 180.0 12_546 . ?
N1 C4 C005 95.3(19) . . ?
C1 C1 N1 90.0(11) 21_545 . ?
C1 C1 N1 90(10) 20_655 . ?
C1 C1 N1 90.0(11) 2_545 . ?
C1 C1 N1 0(10) 19 . ?
C1 C1 N1 90(10) 3_655 . ?
C1 C1 C1 0(10) 19 21_545 ?
C1 C1 C1 0(10) 19 3_655 ?
C1 C1 C1 0(10) 21_545 2_545 ?
C1 C1 C1 0(10) 19 20_655 ?
C1 C1 C1 0(10) 20_655 3_655 ?
C1 C1 C1 0(10) 19 2_545 ?
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
Cd01 S006 2.726(17) 13_556 ?
Cd01 S006 2.726(17) 2 ?
Cd01 S006 2.726(17) 14_556 ?
Cd01 S006 2.726(17) 15_556 ?
Cd01 S006 2.726(17) 3 ?
Cd01 S006 2.726(17) . ?
C003 S006 1.39(2) 16_557 ?
C003 S006 1.39(2) . ?
C005 C005 0.00(6) 20_655 ?
C005 C4 1.540(19) . ?
C005 C4 1.540(19) 11_656 ?
C005 C4 1.540(19) 20_655 ?
C005 C1 1.82(5) 11_656 ?
C005 C1 1.82(5) 10_556 ?
C005 C1 1.82(5) 16_557 ?
C005 C1 1.82(5) 12_546 ?
C005 C1 1.82(5) 18_657 ?
C005 C1 1.82(5) 17_547 ?
N1 C4 1.51(2) 19 ?
N1 C4 1.51(2) 11_656 ?
N1 C4 1.51(2) 21_545 ?
N1 C4 1.51(2) 10_556 ?
N1 C4 1.51(2) 3_655 ?
N1 C4 1.51(2) . ?
N1 C4 1.51(2) 2_545 ?
N1 C4 1.51(2) 20_655 ?
N1 C1 1.501(10) . ?
N1 C1 1.501(10) 12_546 ?
C1 C1 0.000000(9) 20_655 ?
C1 C1 0.000001(6) 2_545 ?
C1 C1 0.000000(9) 3_655 ?
C1 C1 0.000000(4) 19 ?
C1 C1 0.000001(6) 21_545 ?
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
C005 C005 C4 N1 0(100) 20_655 . . . ?
S006 C003 S006 Cd01 180.003(6) 16_557 . . . ?
C4 C005 C4 N1 -60(3) 11_656 . . . ?
C4 C005 C4 N1 -60(3) 20_655 . . . ?
C4 N1 C4 C005 -120(3) 19 . . . ?
C4 N1 C4 C005 60(3) 3_655 . . . ?
C4 N1 C4 C005 -120(3) 2_545 . . . ?
C4 N1 C4 C005 60(3) 20_655 . . . ?
C4 N1 C4 C005 -120(3) 10_556 . . . ?
C4 N1 C4 C005 60(3) 11_656 . . . ?
C4 N1 C4 C005 60(3) 21_545 . . . ?
C4 N1 C1 C1 -32(100) 10_556 . . 2_545 ?
C4 N1 C1 C1 115(100) 20_655 . . 3_655 ?
C4 N1 C1 C1 -5(100) 10_556 . . 20_655 ?
C4 N1 C1 C1 115(100) 20_655 . . 20_655 ?
C4 N1 C1 C1 -5(100) 10_556 . . 3_655 ?
C4 N1 C1 C1 -125(100) 21_545 . . 20_655 ?
C4 N1 C1 C1 88(100) 20_655 . . 2_545 ?
C4 N1 C1 C1 -55(100) 2_545 . . 3_655 ?
C4 N1 C1 C1 -152(100) 21_545 . . 21_545 ?
C4 N1 C1 C1 -125(100) 21_545 . . 3_655 ?
C4 N1 C1 C1 -55(100) 2_545 . . 20_655 ?
C4 N1 C1 C1 -81(100) 2_545 . . 2_545 ?
C4 N1 C1 C1 0(100) 19 . . 19 ?
C4 N1 C1 C1 159(100) 3_655 . . 21_545 ?
C4 N1 C1 C1 0(100) 10_556 . . 19 ?
C4 N1 C1 C1 -5(100) 19 . . 20_655 ?
C4 N1 C1 C1 0(100) . . . 19 ?
C4 N1 C1 C1 65(100) . . . 20_655 ?
C4 N1 C1 C1 0(100) 2_545 . . 19 ?
C4 N1 C1 C1 115(100) 11_656 . . 20_655 ?
C4 N1 C1 C1 0(100) 11_656 . . 19 ?
C4 N1 C1 C1 -175(100) 3_655 . . 20_655 ?
C4 N1 C1 C1 0(100) 20_655 . . 19 ?
C4 N1 C1 C1 -5(100) 19 . . 3_655 ?
C4 N1 C1 C1 0(100) 3_655 . . 19 ?
C4 N1 C1 C1 65(100) . . . 3_655 ?
C4 N1 C1 C1 0(3) 21_545 . . 19 ?
C4 N1 C1 C1 115(100) 11_656 . . 3_655 ?
C4 N1 C1 C1 -32(100) 19 . . 21_545 ?
C4 N1 C1 C1 -175(100) 3_655 . . 3_655 ?
C4 N1 C1 C1 -32(100) 10_556 . . 21_545 ?
C4 N1 C1 C1 -32(100) 19 . . 2_545 ?
C4 N1 C1 C1 -152(100) 21_545 . . 2_545 ?
C4 N1 C1 C1 39(100) . . . 2_545 ?
C4 N1 C1 C1 -81(100) 2_545 . . 21_545 ?
C4 N1 C1 C1 88(100) 11_656 . . 2_545 ?
C4 N1 C1 C1 88(100) 11_656 . . 21_545 ?
C4 N1 C1 C1 159(100) 3_655 . . 2_545 ?
C4 N1 C1 C1 88(100) 20_655 . . 21_545 ?
C4 N1 C1 C1 39(100) . . . 21_545 ?
C1 C005 C4 N1 25(2) 18_657 . . . ?
C1 C005 C4 N1 25(2) 17_547 . . . ?
C1 C005 C4 N1 25(2) 11_656 . . . ?
C1 C005 C4 N1 25(2) 12_546 . . . ?
C1 C005 C4 N1 25(2) 10_556 . . . ?
C1 C005 C4 N1 25(2) 16_557 . . . ?
C1 N1 C4 C005 -30(3) 12_546 . . . ?
C1 N1 C4 C005 150(3) . . . . ?
