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_7239611
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_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           1
_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                102.5857(7)
_cell_angle_beta                 100.6515(7)
_cell_angle_gamma                107.6011(7)
_cell_formula_units_Z            2
_cell_length_a                   8.3748(2)
_cell_length_b                   9.6561(2)
_cell_length_c                   11.1482(7)
_cell_measurement_reflns_used    33023
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.14
_cell_measurement_theta_min      3.56
_cell_volume                     807.64(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.743
_diffrn_measured_fraction_theta_max 0.673
_diffrn_measurement_device_type  'IPDSC (Rigaku)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68691
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.743
_diffrn_reflns_Laue_measured_fraction_max 0.673
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12681
_diffrn_reflns_point_group_measured_fraction_full 0.709
_diffrn_reflns_point_group_measured_fraction_max 0.637
_diffrn_reflns_theta_full        24.340
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.562
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             516.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details
;
 Flack x determined using 3064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.293(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6647
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.3119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.676
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                6626
_reflns_number_total             6647
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9ra06489c2.cif
_cod_data_source_block           100K_D22bpy-Dia
_cod_database_code               7239611
_shelx_res_checksum              5160