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_1569604
_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       '\w 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/[\s^2^(Fo^2^)+(0.0238P)^2^+20.4300P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              85818
_olex2_submission_special_instructions 'No special instructions were received'