Two quasi-spherical molecules [1,4-diazabicyclo(3.2.2)nonane]X (X = ClO4, ReO4) exhibit switchable phase transition, dielectric and second-harmonic-generation properties
You, Xiuli; Rao, Wenjun; Han, Keke; Wang, Lingyu; Zhang, Mengxia; Wei, Zhenhong; New Journal of Chemistry 46 (2022) 14404–14409; doi:10.1039/D2NJ02531K

data_7061627
_publ_section_title
;
 Two quasi-spherical molecules [1,4-diazabicyclo(3.2.2)nonane]X (X = ClO4,
 ReO4) exhibit switchable phase transition, dielectric and
 second-harmonic-generation properties
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14404
_journal_page_last               14409
_journal_paper_doi               10.1039/D2NJ02531K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'Cl0.29 O24, 2(C16)'
_chemical_formula_sum            'C32 Cl0.29 O24'
_chemical_formula_weight         778.6
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-08-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-17 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.3959(10)
_cell_length_b                   6.3959(10)
_cell_length_c                   6.3959(10)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    438(2)
_cell_measurement_theta_max      27.1500
_cell_measurement_theta_min      2.3740
_cell_volume                     261.64(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      438(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3041
_diffrn_reflns_av_unetI/netI     0.1690
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1524
_diffrn_reflns_theta_full        31.41
_diffrn_reflns_theta_max         31.41
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388.9
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.603
_refine_ls_extinction_coef       0.00(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.523
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.523
_refine_ls_R_factor_all          0.4057
_refine_ls_R_factor_gt           0.2769
_refine_ls_shift/su_max          0.530
_refine_ls_shift/su_mean         0.124
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5924
_refine_ls_wR_factor_ref         0.6276
_reflns_number_gt                43
_reflns_number_total             119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj02531k2.cif
_cod_data_source_block           bak5
_cod_depositor_comments
'Adding full bibliography for 7061626--7061629.cif.'
_cod_original_cell_volume        261.64(12)
_cod_database_code               7061627
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cl1(0.006042) C2(0.166667) O1(0.5) C1(0.5)
 Fixed U12: Cl1(0)
 Fixed U13: Cl1(0)
 Fixed U23: Cl1(0)
 Fixed X: Cl1(0.5)
 Fixed Y: Cl1(0.5)
 Fixed Z: Cl1(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'