Formation of Organic Ion Cocrystals, Phase Transition and Ion Conduction
Qian, yin; Wang, Yi-Ming; Xu, Lei; Yao, Wanwan; Shao, Dong-Sheng; Ren, XiaoMing; CrystEngComm  (2022) –; doi:10.1039/D2CE00156J

data_7244864
_publ_section_title
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 Formation of Organic Ion Cocrystals, Phase Transition and Ion Conduction
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00156J
_journal_year                    2022
_chemical_formula_sum            'C28 H48 N6 Ni S4'
_chemical_formula_weight         655.67
_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-2016/6
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                103.9340(10)
_cell_angle_beta                 94.1090(10)
_cell_angle_gamma                90.7530(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9396(4)
_cell_length_b                   19.2932(8)
_cell_length_c                   19.4036(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3600.4(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57228
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         1.084
_exptl_absorpt_coefficient_mu    0.796
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1400
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         16496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.5254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9409
_reflns_number_total             16496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00156j2.cif
_cod_data_source_block           1_CCDC4
_cod_database_code               7244864
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              7051