A promising phase change material with record high ionic conductivity over a wide temperature range of plastic crystal phase and magnetic thermal memory effect.
Qian, Yin; Shao, Dong-Sheng; Yao, Wan-Wan; Yao, Zhi-Yuan; Wang, Lifeng; Liu, Wenlong; Ren, Xiao-Ming; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c04751

data_4517764
_publ_section_title
;
 A promising phase change material with record high ionic conductivity
 over a wide temperature range of plastic crystal phase and magnetic
 thermal memory effect.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c04751
_journal_year                    2020
_chemical_formula_sum            'C14 H11 N6 Ni S4'
_chemical_formula_weight         450.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 127.7400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   42.1499(14)
_cell_length_b                   7.5617(2)
_cell_length_c                   28.9285(10)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.44
_cell_volume                     7291.3(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44520
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.00061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+215.5144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7347
_reflns_number_total             8359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c04751_si_002.cif
_cod_data_source_block           173K_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517764
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              25380
_shelx_hkl_checksum              25125