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_7244863
_publ_section_title
;
 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            'C32 H56 N6 Ni S4'
_chemical_formula_weight         711.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.2140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7929(9)
_cell_length_b                   15.3944(8)
_cell_length_c                   16.2435(8)
_cell_measurement_reflns_used    8487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.507
_cell_measurement_theta_min      5.241
_cell_volume                     3991.7(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44808
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_min         1.924
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         9162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0635
_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^)+(0.1559P)^2^+0.2567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4482
_reflns_number_total             9162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00156j2.cif
_cod_data_source_block           1_CCDC3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244863
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              5819