Structural Phase Transition and Switchable Dielectric Behaviour of a One-Dimensional Chains Niobium Oxyfluoride
Feng, Yan; Wang, Ze-Jie; Li, Long-He; Liao, Rong-Meng; Hu, Zhao-Bo; Li, Jian-Rong; Shi, Chao; Ye, Heng-Yun; CrystEngComm  (2022) –; doi:10.1039/D2CE00428C

data_7244907
_publ_section_title
;
 Structural Phase Transition and Switchable Dielectric Behaviour of a
 One-Dimensional Chains Niobium Oxyfluoride
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00428C
_journal_year                    2022
_chemical_formula_moiety         'F4 Nb O, C3 H5 N2'
_chemical_formula_sum            'C3 H5 F4 N2 Nb O'
_chemical_formula_weight         254.00
_chemical_name_systematic        '[HImidazole][(NbOF4]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-10-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.765(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7682(7)
_cell_length_b                   3.9248(4)
_cell_length_c                   13.5199(15)
_cell_measurement_reflns_used    2058
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      29.8200
_cell_measurement_theta_min      3.0010
_cell_volume                     358.72(7)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution
'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  HyPix
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            639
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62688
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_description       irregular
_exptl_crystal_F_000             693
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.966
_refine_diff_density_min         -3.727
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         639
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0895
_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^)+(0.0554P)^2^+8.8685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2225
_refine_ls_wR_factor_ref         0.2241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                617
_reflns_number_total             639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00428c3.cif
_cod_data_source_block           x_tw
_cod_database_code               7244907
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.728
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C1-C2
 1.39 with sigma of 0.01
 N1-C1 = N2-C2 = N1-C3 = N2-C3
 1.4 with sigma of 0.02
 N1-C2 \\sim N2-C1 \\sim C1-C3 \\sim C2-C3
 with sigma of 0.02
3. Restrained planarity
 N1, N2, C1, C2, C3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3: within 3.8A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 3.8A
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O1(0.5) N1(0.5) H1(0.5) N2(0.5) H2(0.5) C1(0.5) H1a(0.5) C2(0.5)
 H2a(0.5) C3(0.5) H3(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C1(H1a), C2(H2a), C3(H3)
;
_shelx_res_checksum              67493
_olex2_submission_special_instructions 'No special instructions were received'