Targeted regulation and optimization of multifunctional phase transition materials by novel void occupancy engineering.
Wang, Zhi-Jie; Ni, Hao-Fei; Zhang, Tie; Li, Jie; Lun, Meng-Meng; Fu, Da-Wei; Zhang, Zhi-Xu; Zhang, Yi; Chemical science 14 (2023) 9041–9047; doi:10.1039/d3sc02652c

data_1569601
_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 Cd1 N3 S3, 2(C4 N0.5)'
_chemical_formula_sum            'C11 Cd N4 S3'
_chemical_formula_weight         396.73
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.989(2)
_cell_length_b                   9.989(2)
_cell_length_c                   10.798(2)
_cell_measurement_reflns_used    977
_cell_measurement_temperature    393.01(10)
_cell_measurement_theta_max      28.7470
_cell_measurement_theta_min      2.3380
_cell_volume                     933.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      393.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -21.00  79.00   0.50    0.72    --   15.59  73.00 124.00  200
  2  \w    -10.00  15.00   0.50    0.72    --  -16.22 -99.00-120.00   50
  3  \w     49.00  97.00   0.50    0.72    --   15.59 178.00  90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0231774000
_diffrn_orient_matrix_UB_12      -0.0328813000
_diffrn_orient_matrix_UB_13      0.0476621000
_diffrn_orient_matrix_UB_21      -0.0068709000
_diffrn_orient_matrix_UB_22      -0.0580348000
_diffrn_orient_matrix_UB_23      -0.0416049000
_diffrn_orient_matrix_UB_31      0.0784113000
_diffrn_orient_matrix_UB_32      0.0476370000
_diffrn_orient_matrix_UB_33      -0.0177934000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.646
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             380
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         497
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.1401
_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/[\s^2^(Fo^2^)+(0.0224P)^2^+8.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2672
_refine_ls_wR_factor_ref         0.2830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                202
_reflns_number_total             497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02652c2.cif
_cod_data_source_block           TEA_Cd_393K
_cod_depositor_comments
'Adding full bibliography for 1569598--1569604.cif.'
_cod_original_cell_volume        933.1(4)
_cod_database_code               1569601
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Shared sites
{N1, S1}
2. Restrained distances
 C5-C4 = C3-C2
 1.54 with sigma of 0.01
 N2-C2 = N2-C4
 1.47 with sigma of 0.01
 C3_$9-C4_$1
 1.6 with sigma of 0.02
 C4_$1-C4
 1.8 with sigma of 0.02
 C5_$1-C5
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 8A
Uanis(N1) = Uanis(S1)
4. Others
 Fixed Sof: N1(0.25) S1(0.25) C2(0.08333) C3(0.08333) C4(0.25) C5(0.25)
;
_shelx_res_checksum              47193
_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.515