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_1569599
_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         'C6 Cd2 N6 S6, 2(C8 N)'
_chemical_formula_sum            'C22 Cd2 N8 S6'
_chemical_formula_weight         793.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_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                90
_cell_formula_units_Z            2
_cell_length_a                   9.8887(5)
_cell_length_b                   16.6064(6)
_cell_length_c                   10.7989(4)
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6050
_cell_measurement_theta_min      2.4220
_cell_volume                     1773.35(13)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5433
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.649
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.703
_diffrn_reflns_theta_min         3.051
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             760
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0261(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1880
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0576P)^2^+0.5915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.491
_reflns_number_gt                1786
_reflns_number_total             1880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02652c2.cif
_cod_data_source_block           TEA_Cd_293K
_cod_depositor_comments
'Adding full bibliography for 1569598--1569604.cif.'
_cod_database_code               1569599
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 N3-C5 = N3-C9 = N3-C3 = N3-C7
 1.47 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C7 \\sim C3 \\sim N3 \\sim C4 \\sim C3 \\sim C5 \\sim C5 \\sim C9 \\sim C9
\\sim C7 \\sim C6 \\sim C8 \\sim C8: within 4A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 4A
3. Others
 Fixed Sof: C3(0.5) C5(0.5) C9(0.5) C7(0.5)
;
_shelx_res_checksum              32766
_olex2_submission_special_instructions 'No special instructions were received'