#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:04:39 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/64/7056460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7056460
loop_
_publ_author_name
'Zhang, Shi-Yong'
'Liao, Jin-Sheng'
'Xu, Wei-Jian'
'Liang, Fu-Yong'
'Peng, Guang-Huai'
'Liu, Sui-Jun'
'Wen, He-Rui'
'Du, Zi-Yi'
_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 Dy N7 O15'
_chemical_formula_weight         845.25
_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                   10.5239(8)
_cell_length_b                   11.7488(9)
_cell_length_c                   30.109(2)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      3.21
_cell_volume                     3722.8(5)
_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      100(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  0.0325
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            54797
_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         25.995
_diffrn_reflns_theta_min         2.930
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0451
_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/[σ²(Fo²)+25.0105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3335
_reflns_number_total             3660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01597f2.cif
_cod_data_source_block           Dy-100K
_cod_original_cell_volume        3722.7(5)
_cod_database_code               7056460
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.7500 0.7500 0.65081(2) 0.01716(9) Uani 1 2 d S T P
O1 O 0.9735(3) 0.7488(4) 0.62964(10) 0.0254(7) Uani 1 1 d . . .
O2 O 0.9156(3) 0.8832(3) 0.67388(12) 0.0237(8) Uani 1 1 d . . .
O3 O 1.1093(3) 0.8809(3) 0.64841(13) 0.0316(9) Uani 1 1 d . . .
O4 O 0.7582(4) 0.8709(3) 0.58552(11) 0.0298(8) Uani 1 1 d . . .
O5 O 0.6712(3) 0.9512(3) 0.64219(11) 0.0218(7) Uani 1 1 d . . .
O6 O 0.6937(4) 1.0467(3) 0.58078(13) 0.0327(9) Uani 1 1 d . . .
O7 O 0.8182(3) 0.6814(3) 0.72203(11) 0.0243(8) Uani 1 1 d . . .
O8 O 0.7500 0.7500 0.78493(16) 0.0503(17) Uani 1 2 d S T P
N1 N 1.0034(4) 0.8393(3) 0.65030(13) 0.0207(9) Uani 1 1 d . . .
N2 N 0.7072(4) 0.9590(3) 0.60217(14) 0.0211(9) Uani 1 1 d . . .
N3 N 0.7500 0.7500 0.74478(18) 0.0263(13) Uani 1 2 d S T P
N4 N 0.7500 0.2500 0.71765(17) 0.0182(11) Uani 1 2 d S T P
N5 N 1.2500 0.7500 0.52893(17) 0.0199(11) Uani 1 2 d S T P
C1 C 0.7411(5) 0.3574(4) 0.74581(14) 0.0195(9) Uani 1 1 d . . .
H1A H 0.8214 0.3655 0.7626 0.023 Uiso 1 1 calc R U .
H1B H 0.7346 0.4236 0.7256 0.023 Uiso 1 1 calc R U .
C2 C 0.6323(5) 0.3628(4) 0.77826(17) 0.0257(11) Uani 1 1 d . . .
H2A H 0.6486 0.3106 0.8034 0.031 Uiso 1 1 calc R U .
H2B H 0.5528 0.3387 0.7634 0.031 Uiso 1 1 calc R U .
C3 C 0.6182(5) 0.4839(5) 0.79535(19) 0.0321(13) Uani 1 1 d . . .
H3A H 0.5474 0.4875 0.8165 0.048 Uiso 1 1 calc R U .
H3B H 0.6968 0.5072 0.8102 0.048 Uiso 1 1 calc R U .
H3C H 0.6013 0.5352 0.7704 0.048 Uiso 1 1 calc R U .
C4 C 0.8686(5) 0.2653(4) 0.68892(16) 0.0204(10) Uani 1 1 d . . .
H4A H 0.8559 0.3325 0.6695 0.025 Uiso 1 1 calc R U .
H4B H 0.9415 0.2820 0.7086 0.025 Uiso 1 1 calc R U .
C5 C 0.9026(6) 0.1644(5) 0.6600(2) 0.0371(15) Uani 1 1 d . . .
H5A H 0.9176 0.0968 0.6789 0.045 Uiso 1 1 calc R U .
H5B H 0.8311 0.1471 0.6397 0.045 Uiso 1 1 calc R U .
C6 C 1.0202(6) 0.1896(5) 0.63317(19) 0.0387(15) Uani 1 1 d . . .
H6A H 1.0411 0.1237 0.6146 0.058 Uiso 1 1 calc R U .
H6B H 1.0048 0.2559 0.6142 0.058 Uiso 1 1 calc R U .
H6C H 1.0912 0.2057 0.6533 0.058 Uiso 1 1 calc R U .
C7 C 1.1417(4) 0.7863(4) 0.49884(15) 0.0176(10) Uani 1 1 d . . .
H7A H 1.1230 0.7233 0.4780 0.021 Uiso 1 1 calc R U .
H7B H 1.1703 0.8522 0.4809 0.021 Uiso 1 1 calc R U .
C8 C 1.0194(5) 0.8188(4) 0.52267(16) 0.0238(11) Uani 1 1 d . . .
H8A H 1.0359 0.8828 0.5433 0.029 Uiso 1 1 calc R U .
H8B H 0.9884 0.7533 0.5403 0.029 Uiso 1 1 calc R U .
C9 C 0.9188(5) 0.8536(5) 0.48892(17) 0.0285(12) Uani 1 1 d . . .
H9A H 0.8404 0.8743 0.5045 0.043 Uiso 1 1 calc R U .
H9B H 0.9494 0.9189 0.4718 0.043 Uiso 1 1 calc R U .
H9C H 0.9019 0.7898 0.4688 0.043 Uiso 1 1 calc R U .
C10 C 1.2921(5) 0.8464(4) 0.55937(15) 0.0201(10) Uani 1 1 d . . .
H10A H 1.2165 0.8748 0.5755 0.024 Uiso 1 1 calc R U .
H10B H 1.3513 0.8147 0.5817 0.024 Uiso 1 1 calc R U .
C11 C 1.3560(5) 0.9462(4) 0.53716(17) 0.0254(11) Uani 1 1 d . . .
H11A H 1.3026 0.9743 0.5124 0.030 Uiso 1 1 calc R U .
H11B H 1.4391 0.9224 0.5249 0.030 Uiso 1 1 calc R U .
C12 C 1.3750(6) 1.0400(5) 0.57113(19) 0.0356(14) Uani 1 1 d . . .
H12A H 1.4165 1.1052 0.5570 0.053 Uiso 1 1 calc R U .
H12B H 1.2923 1.0635 0.5830 0.053 Uiso 1 1 calc R U .
H12C H 1.4284 1.0118 0.5954 0.053 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Dy1 O7 53.44(17) 2_665 .
O7 Dy1 O4 155.44(13) 2_665 2_665
O7 Dy1 O4 122.52(12) . 2_665
O7 Dy1 O4 122.52(12) 2_665 .
O7 Dy1 O4 155.44(13) . .
O4 Dy1 O4 71.80(17) 2_665 .
O7 Dy1 O1 121.62(11) 2_665 .
O7 Dy1 O1 86.75(11) . .
O4 Dy1 O1 79.56(13) 2_665 .
O4 Dy1 O1 75.95(13) . .
O7 Dy1 O1 86.75(11) 2_665 2_665
O7 Dy1 O1 121.61(11) . 2_665
O4 Dy1 O1 75.95(13) 2_665 2_665
O4 Dy1 O1 79.56(13) . 2_665
O1 Dy1 O1 149.66(15) . 2_665
O7 Dy1 O2 75.18(12) 2_665 .
O7 Dy1 O2 75.40(12) . .
O4 Dy1 O2 129.08(13) 2_665 .
O4 Dy1 O2 80.22(13) . .
O1 Dy1 O2 52.38(12) . .
O1 Dy1 O2 139.39(13) 2_665 .
O7 Dy1 O2 75.40(12) 2_665 2_665
O7 Dy1 O2 75.18(12) . 2_665
O4 Dy1 O2 80.22(13) 2_665 2_665
O4 Dy1 O2 129.08(13) . 2_665
O1 Dy1 O2 139.39(13) . 2_665
O1 Dy1 O2 52.38(12) 2_665 2_665
O2 Dy1 O2 146.97(16) . 2_665
O7 Dy1 O5 120.39(11) 2_665 2_665
O7 Dy1 O5 71.24(11) . 2_665
O4 Dy1 O5 51.60(11) 2_665 2_665
O4 Dy1 O5 117.01(11) . 2_665
O1 Dy1 O5 69.49(13) . 2_665
O1 Dy1 O5 107.24(13) 2_665 2_665
O2 Dy1 O5 113.29(11) . 2_665
O2 Dy1 O5 70.32(11) 2_665 2_665
O7 Dy1 O5 71.24(11) 2_665 .
O7 Dy1 O5 120.38(11) . .
O4 Dy1 O5 117.01(11) 2_665 .
O4 Dy1 O5 51.60(11) . .
O1 Dy1 O5 107.24(13) . .
O1 Dy1 O5 69.49(13) 2_665 .
O2 Dy1 O5 70.32(11) . .
O2 Dy1 O5 113.29(11) 2_665 .
O5 Dy1 O5 168.16(15) 2_665 .
O7 Dy1 N3 26.72(8) 2_665 .
O7 Dy1 N3 26.72(8) . .
O4 Dy1 N3 144.10(8) 2_665 .
O4 Dy1 N3 144.10(8) . .
O1 Dy1 N3 105.17(7) . .
O1 Dy1 N3 105.17(7) 2_665 .
O2 Dy1 N3 73.49(8) . .
O2 Dy1 N3 73.48(8) 2_665 .
O5 Dy1 N3 95.92(7) 2_665 .
O5 Dy1 N3 95.92(7) . .
O7 Dy1 N1 81.35(11) 2_665 2_665
O7 Dy1 N1 99.21(12) . 2_665
O4 Dy1 N1 75.43(13) 2_665 2_665
O4 Dy1 N1 104.05(13) . 2_665
O1 Dy1 N1 153.45(12) . 2_665
O1 Dy1 N1 26.18(12) 2_665 2_665
O2 Dy1 N1 154.15(11) . 2_665
O2 Dy1 N1 26.26(11) 2_665 2_665
O5 Dy1 N1 87.84(11) 2_665 2_665
O5 Dy1 N1 92.09(11) . 2_665
N3 Dy1 N1 90.31(8) . 2_665
N1 O1 Dy1 96.1(3) . .
N1 O2 Dy1 95.7(3) . .
N2 O4 Dy1 98.2(2) . .
N2 O5 Dy1 93.9(3) . .
N3 O7 Dy1 95.7(3) . .
O3 N1 O1 122.7(4) . .
O3 N1 O2 121.8(4) . .
O1 N1 O2 115.6(4) . .
O3 N1 Dy1 176.8(3) . .
O1 N1 Dy1 57.7(2) . .
O2 N1 Dy1 58.0(2) . .
O6 N2 O5 121.8(4) . .
O6 N2 O4 121.9(4) . .
O5 N2 O4 116.3(4) . .
O6 N2 Dy1 177.4(3) . .
O5 N2 Dy1 60.2(2) . .
O4 N2 Dy1 56.1(2) . .
O8 N3 O7 122.4(3) . .
O8 N3 O7 122.4(3) . 2_665
O7 N3 O7 115.2(5) . 2_665
O8 N3 Dy1 180.0 . .
O7 N3 Dy1 57.6(3) . .
O7 N3 Dy1 57.6(3) 2_665 .
C1 N4 C1 112.4(5) 2_655 .
C1 N4 C4 111.2(3) 2_655 .
C1 N4 C4 105.5(3) . .
C1 N4 C4 105.5(3) 2_655 2_655
C1 N4 C4 111.3(3) . 2_655
C4 N4 C4 111.1(5) . 2_655
C7 N5 C7 106.7(5) . 2_765
C7 N5 C10 111.6(3) . .
C7 N5 C10 110.5(3) 2_765 .
C7 N5 C10 110.5(3) . 2_765
C7 N5 C10 111.6(3) 2_765 2_765
C10 N5 C10 106.0(5) . 2_765
C2 C1 N4 116.3(4) . .
C1 C2 C3 109.5(4) . .
C5 C4 N4 115.2(4) . .
C6 C5 C4 110.4(5) . .
N5 C7 C8 115.1(4) . .
C7 C8 C9 109.9(4) . .
C11 C10 N5 116.2(4) . .
C10 C11 C12 109.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O7 2.400(3) 2_665
Dy1 O7 2.400(3) .
Dy1 O4 2.427(3) 2_665
Dy1 O4 2.427(3) .
Dy1 O1 2.437(3) .
Dy1 O1 2.437(3) 2_665
Dy1 O2 2.443(3) .
Dy1 O2 2.443(3) 2_665
Dy1 O5 2.519(3) 2_665
Dy1 O5 2.519(3) .
Dy1 N3 2.829(5) .
Dy1 N1 2.865(4) 2_665
O1 N1 1.272(6) .
O2 N1 1.274(5) .
O3 N1 1.219(5) .
O4 N2 1.270(5) .
O5 N2 1.266(5) .
O6 N2 1.223(5) .
O7 N3 1.278(4) .
O8 N3 1.209(7) .
N3 O7 1.278(4) 2_665
N4 C1 1.523(5) 2_655
N4 C1 1.523(5) .
N4 C4 1.529(5) .
N4 C4 1.529(5) 2_655
N5 C7 1.517(5) .
N5 C7 1.517(5) 2_765
N5 C10 1.523(5) .
N5 C10 1.523(5) 2_765
C1 C2 1.507(7) .
C2 C3 1.520(7) .
C4 C5 1.515(7) .
C5 C6 1.507(8) .
C7 C8 1.523(6) .
C8 C9 1.523(7) .
C10 C11 1.508(7) .
C11 C12 1.517(7) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139178014
