Structural phase transitions, dielectric bistability and luminescence of two bulky ion-pair crystals [N(C3H7)4]2[Ln(NO3)5] (Ln = Tb, Dy)
Zhang, Shi-Yong; Liao, Jin-Sheng; Xu, Wei-Jian; Liang, Fu-Yong; Peng, Guang-Huai; Liu, Sui-Jun; Wen, He-Rui; Du, Zi-Yi; New J. Chem. 41 (2017) 9963–9968; doi:10.1039/C7NJ01597F

data_7056459
_publ_section_title
;
 Structural phase transitions, dielectric bistability and luminescence of
 two bulky ion-pair crystals [N(C3H7)4]2[Ln(NO3)5] (Ln = Tb, Dy)
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              9963
_journal_page_last               9968
_journal_paper_doi               10.1039/C7NJ01597F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C24 H56 N7 O15 Tb'
_chemical_formula_weight         841.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-12 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5797(14)
_cell_length_b                   11.7633(15)
_cell_length_c                   30.267(4)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.20
_cell_volume                     3766.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52046
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.918
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.361
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0581
_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^)+29.8055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3425
_reflns_number_total             3700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01597f2.cif
_cod_data_source_block           Tb-160K
_cod_original_cell_volume        3766.8(8)
_cod_database_code               7056459
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80975