High temperature structural phase transition and dielectric relaxation in an organic‒inorganic hybrid compound: (4-methylpiperidinium)CdCl3
Lu, Yang; Wang, Zhongxia; Chen, Hai-Peng; Ge, Jia-Zhen; CrystEngComm 19 (2017) 1896–; doi:10.1039/C7CE00053G

data_7227813
_publ_section_title
;
 High temperature structural phase transition and dielectric relaxation in
 an organic--inorganic hybrid compound: (4-methylpiperidinium)CdCl3
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1896
_journal_paper_doi               10.1039/C7CE00053G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C12 H28 Cd2 Cl6 N2'
_chemical_formula_sum            'C12 H28 Cd2 Cl6 N2'
_chemical_formula_weight         637.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-07 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   20.8582(17)
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_cell_measurement_temperature    393(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.6626
_cell_volume                     1081.4(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      393(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.90
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.160
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_description       Prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
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_exptl_transmission_factor_min   0.528
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.035
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_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1328
_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^)+9.6196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                955
_reflns_number_total             1332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00053g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7227812--7227813.cif.'
_cod_database_code               7227813
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.614
_shelx_estimated_absorpt_t_max   0.614
_shelx_res_checksum              11864