Thermal responsive cation flipping and dielectric constant in an organic–inorganic hybrid crystal
Wang, Lei; Hu, Wei-Yu; Zhou, Hua-Qing; Li, Wang; Zhang, Shi-Yong; Wang, Zhong-Xia; CrystEngComm 27 (2025) 7170–7177; doi:10.1039/D5CE00814J

data_7250936
_publ_section_title
;
 Thermal responsive cation flipping and dielectric constant in an
 organic--inorganic hybrid crystal
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7170
_journal_page_last               7177
_journal_paper_doi               10.1039/D5CE00814J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Br4 Zn, 2(C8 H18 N)'
_chemical_formula_sum            'C16 H36 Br4 N2 Zn'
_chemical_formula_weight         641.48
_chemical_name_systematic        (PrMeNC4H8)2[ZnBr4]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-08-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-08-17 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.705(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9088(3)
_cell_length_b                   9.24910(10)
_cell_length_c                   17.0343(3)
_cell_measurement_reflns_used    10739
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      71.5800
_cell_measurement_theta_min      2.9360
_cell_volume                     2359.69(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.827
_diffrn_reflns_theta_min         2.950
_exptl_absorpt_coefficient_mu    9.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0576
_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/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3955
_reflns_number_total             4531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00814j2.cif
_cod_data_source_block           100k-new
_cod_depositor_comments
'Adding full bibliography for 7250934--7250936.cif.'
_cod_database_code               7250936
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.454
_shelx_estimated_absorpt_t_min   0.375
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C10(H10A,H10B), C9(H9A,H9B), C14(H14A,H14B), C12(H12A,H12B),
 C1(H1A,H1B), C11(H11A,H11B), C6(H6A,H6B), C2(H2A,H2B), C4(H4A,H4B), C7(H7A,
 H7B), C3(H3A,H3B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              54146
_olex2_submission_special_instructions 'No special instructions were received'