Phase transitions in ferroelectric 4-aminopyridinium tetrachloroantimonate(III) ‒ revisited
Gagor, Anna; Acta Crystallographica Section B 74 (2018) 217–225; doi:10.1107/S2052520618003669

data_2108431
_publ_section_title
;
 Phase transitions in ferroelectric 4-aminopyridinium
 tetrachloroantimonate(III) -- revisited
;
_journal_coeditor_code           DK5062SUP1
_journal_coeditor_notes          ' ?'
_journal_date_accepted           2018-03-02
_journal_date_recd_electronic    2017-10-18
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              217
_journal_page_last               225
_journal_paper_category          FA
_journal_paper_doi               10.1107/S2052520618003669
_journal_techeditor_code         B180366
_journal_techeditor_notes
;
;
_journal_volume                  74
_journal_year                    2018
_chemical_formula_sum            'C5 H7 Cl4 N2 Sb'
_chemical_formula_weight         358.69
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_ssg_name            Cc(0\b0)0
_symmetry_cell_setting           monoclinic
_audit_creation_method           'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_cell_angle_alpha                90
_cell_angle_beta                 123.8(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.33(2)
_cell_length_b                   12.690(9)
_cell_length_c                   7.87(2)
_cell_measurement_reflns_used    11628
_cell_measurement_temperature    260.00(12)
_cell_measurement_theta_max      29.1280
_cell_measurement_theta_min      3.2330
_cell_modulation_dimension       1
_cell_volume                     1106(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_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  0.0168
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21857
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         29.6
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_description       prism
_exptl_crystal_F_000             675
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.84
_refine_ls_abs_structure_details
'  2585 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       -320(140)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.26
_refine_ls_goodness_of_fit_ref   2.26
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    3
_refine_ls_number_parameters     151
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0294
_refine_ls_shift/su_mean         0.0577
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                5379
_reflns_number_total             7836
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            III.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1106(3)
_cod_original_formula_sum        'C5 H7 Cl4 N2 Sb1'
_cod_database_code               2108431
_jana_cell_commen_supercell_matrix_1_1 1
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 3
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0
_oxdiff_exptl_absorpt_empirical_full_min 0.913
_oxdiff_exptl_absorpt_empirical_full_max 1.151
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_cod_database_fobs_code 2108431