Thermochromism of rapid responses to temperature changes <i>versus</i> mechanochromism in a Ni-dithiolene complex salt.
Xu, Lei; Wang, Yi-Ming; Feng, Zi-Heng; Qian, Yin; Gao, Yan; Tian, Zheng-Fang; Ren, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 52 (2023) 8918–8926; doi:10.1039/d3dt01401k

data_7713364
_publ_section_title
;
 Thermochromism of rapid responses to temperature changes <i>versus</i>
 mechanochromism in a Ni-dithiolene complex salt.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8918
_journal_page_last               8926
_journal_paper_doi               10.1039/d3dt01401k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C32 H38 N6 Ni S4'
_chemical_formula_weight         693.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.382(3)
_cell_angle_beta                 92.267(3)
_cell_angle_gamma                107.566(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3761(7)
_cell_length_b                   8.4798(7)
_cell_length_c                   14.8502(14)
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      23.4432
_cell_measurement_theta_min      2.5212
_cell_volume                     884.21(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.992
_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  0.0665
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11624
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.521
_exptl_absorpt_coefficient_mu    0.815
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0835P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1945
_reflns_number_total             3186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01401k4.cif
_cod_data_source_block           HV_30C_a
_cod_database_code               7713364
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4815