Polar and antiferroelectric behaviour of a hybrid crystal ‒ piperazinium perchlorate
Wojtaś, Maciej; Gągor, Anna; Czupiński, Olaf; Piecha-Bisiorek, Anna; Isakov, Dmitry; Medycki, Wojciech; Jakubas, Ryszard; CrystEngComm 17 (2015) 3171–; doi:10.1039/C5CE00161G

data_7219901
_publ_section_title
;
 Polar and antiferroelectric behaviour of a hybrid crystal -- piperazinium
 perchlorate
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3171
_journal_paper_doi               10.1039/C5CE00161G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C4 H11 Cl N2 O4'
_chemical_formula_weight         186.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-14 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.190(14)
_cell_angle_beta                 88.360(14)
_cell_angle_gamma                76.009(10)
_cell_formula_units_Z            4
_cell_length_a                   8.0326(8)
_cell_length_b                   8.0754(10)
_cell_length_c                   12.745(2)
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    413(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.93
_cell_volume                     798.07(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      413(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7153
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99616
_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_colour            colourles
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       transparent
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                1468
_reflns_number_total             2987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00161g1.cif
_cod_data_source_block           409K
_cod_depositor_comments
'Adding full bibliography for 7219900--7219902.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219901