Synthesis and supramolecular organization of the iodide and triiodides of a polycyclic adamantane-based diammonium cation: the effects of hydrogen bonds and weak I⋯I interactions
Mezentsev-Cherkes, Ivan A.; Shestimerova, Tatiana A.; Medved'ko, Aleksei V.; Kalinin, Mikhail A.; Kuznetsov, Alexey N.; Wei, Zheng; Dikarev, Evgeny V.; Vatsadze, Sergey Z.; Shevelkov, Andrei V.; CrystEngComm 23 (2021) 2384–2395; doi:10.1039/D0CE01730B

data_7242317
_publ_section_title
;
 Synthesis and supramolecular organization of the iodide and triiodides of
 a polycyclic adamantane-based diammonium cation: the effects of hydrogen
 bonds and weak I&#x22EF;I interactions
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2384
_journal_page_last               2395
_journal_paper_doi               10.1039/D0CE01730B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C10 H20 N2, I3, I'
_chemical_formula_sum            'C10 H20 I4 N2'
_chemical_formula_weight         675.88
_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-2018/3
_audit_update_record
;
2020-08-08 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.775(9)
_cell_angle_beta                 98.828(10)
_cell_angle_gamma                96.093(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1345(12)
_cell_length_b                   8.6866(16)
_cell_length_c                   13.0650(10)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.93
_cell_measurement_theta_min      7.47
_cell_volume                     900.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_unetI/netI     0.4564
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12955
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.745
_diffrn_reflns_theta_min         1.589
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    6.903
_exptl_absorpt_correction_T_max  0.1227
_exptl_absorpt_correction_T_min  0.0972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 was used for absorption correction. wR2(int) was 0.1826 before and 0.1408 after correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.492
_exptl_crystal_description       needle
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.596
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.593
_refine_ls_R_factor_all          0.2991
_refine_ls_R_factor_gt           0.0520
_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^)+(0.1004P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                824
_reflns_number_total             4133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01730b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7242315--7242318.cif.'
_cod_database_code               7242317
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2156