Dielectric relaxation behavior in antiferroelectric metal organic framework [(CH3)2NH2][Fe(III)Fe(II)(HCOO)6] single crystals.
Sieradzki, A.; Pawlus, S.; Tripathy, S. N.; Gągor, A; Ciupa, A.; Mączka, M; Paluch, M.; Physical chemistry chemical physics : PCCP 18 (2016) 8462–8467; doi:10.1039/c6cp00064a

data_7224313
_publ_section_title
;
 Dielectric relaxation behavior in antiferroelectric metal organic
 framework [(CH3)2NH2][Fe(III)Fe(II)(HCOO)6] single crystals.
;
_journal_issue                   12
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8462
_journal_page_last               8467
_journal_paper_doi               10.1039/c6cp00064a
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C8 H14 Fe2 N O12'
_chemical_formula_weight         427.91
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
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_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.97(18)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -49
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.679
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.560
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       column
_exptl_crystal_F_000             3906
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
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_refine_diff_density_min         -0.496
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0297
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1216
_reflns_number_total             1561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp00064a5.cif
_cod_data_source_block           150K
_cod_depositor_comments
;Adding full bibliography for 7224310--7224314.cif.

 Adding full bibliography for 7224310--7224314.cif.
;
_cod_original_cell_volume        7354.9(5)
_cod_database_code               7224313
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.966
_oxdiff_exptl_absorpt_empirical_full_max 1.067
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              4498
_shelx_hkl_checksum              62282