Phase sequence in diisopropylammonium iodide: avoided ferroelectricity by the appearance of a reconstructed phase
Piecha-Bisiorek, A.; Gągor, A.; Isakov, D.; Zieliński, P.; Gałązka, M.; Jakubas, R.; Inorganic Chemistry Frontiers 4 (2017) 553–; doi:10.1039/C6QI00583G

data_4349660
_publ_section_title
;
 Phase sequence in diisopropylammonium iodide: avoided ferroelectricity by
 the appearance of a reconstructed phase
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              553
_journal_paper_doi               10.1039/C6QI00583G
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C6 H16 I N'
_chemical_formula_weight         229.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-06 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2911(14)
_cell_length_b                   8.3667(14)
_cell_length_c                   8.3092(14)
_cell_measurement_reflns_used    1308
_cell_measurement_temperature    405(2)
_cell_measurement_theta_max      29.6948
_cell_measurement_theta_min      2.7983
_cell_volume                     504.38(16)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      405(2)
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_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5046
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.677
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         2.801
_exptl_absorpt_coefficient_mu    3.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1018
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0970P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                422
_reflns_number_total             1018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00583g3.cif
_cod_data_source_block           p21m
_cod_original_cell_volume        504.38(15)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4349660
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              77524
_shelx_hkl_checksum              58054