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_7239618
_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         'C18 H14 Br2 N2 O4'
_chemical_formula_sum            'C18 H14 Br2 N2 O4'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_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                108.4731(13)
_cell_angle_beta                 91.2897(17)
_cell_angle_gamma                98.2241(15)
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_cell_measurement_reflns_used    2749
_cell_measurement_temperature    360
_cell_measurement_theta_max      67.72
_cell_measurement_theta_min      6.66
_cell_volume                     439.09(4)
_computing_cell_refinement       PROCESS-AUTO
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_computing_molecular_graphics    'CrystalStructure 4.3'
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_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      360
_diffrn_measured_fraction_theta_full 0.541
_diffrn_measured_fraction_theta_max 0.468
_diffrn_measurement_device_type  'IPDSC (Rigaku)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.541
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.541
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_diffrn_reflns_theta_max         44.951
_diffrn_reflns_theta_min         7.163
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.823
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_exptl_crystal_description       block
_exptl_crystal_F_000             238.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         0.53
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       0.083(5)
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.2932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1141
_reflns_number_total             1210
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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