Coexistence of normal and inverse deuterium isotope effects in a phase-transition sequence of organic ferroelectrics
Horiuchi, Sachio; Ishibashi, Shoji; Kobayashi, Kensuke; Kumai, Reiji; RSC Advances 9 (2019) 39662–; doi:10.1039/C9RA06489C

data_7239615
_publ_section_title
;
 Coexistence of normal and inverse deuterium isotope effects in a
 phase-transition sequence of organic ferroelectrics
;
_journal_issue                   68
_journal_name_full               'RSC Advances'
_journal_page_first              39662
_journal_paper_doi               10.1039/C9RA06489C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C16 H10 I2 N2 O4'
_chemical_formula_sum            'C16 H10 I2 N2 O4'
_chemical_formula_weight         548.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-10-24 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                102.1304(9)
_cell_angle_beta                 101.7257(10)
_cell_angle_gamma                104.5226(11)
_cell_formula_units_Z            1
_cell_length_a                   4.8002(3)
_cell_length_b                   8.5129(5)
_cell_length_c                   11.2407(7)
_cell_measurement_reflns_used    4465
_cell_measurement_temperature    375
_cell_measurement_theta_max      38.70
_cell_measurement_theta_min      1.86
_cell_volume                     418.54(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
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_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
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_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      375
_diffrn_measured_fraction_theta_full 0.744
_diffrn_measured_fraction_theta_max 0.668
_diffrn_measurement_device_type  'IPDSC (Rigaku)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68750
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.744
_diffrn_reflns_Laue_measured_fraction_max 0.668
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3497
_diffrn_reflns_point_group_measured_fraction_full 0.744
_diffrn_reflns_point_group_measured_fraction_max 0.668
_diffrn_reflns_theta_full        24.362
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.862
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.412
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             258.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       0.266(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.1931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1672
_reflns_number_total             1798
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           375K_D22bpy-Dia
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