Phase equilibria in metastable regime in the (C8H12NO)2[ZnCl4] ferroelectric system
Mezzadri, F.; Mahbouli Rhouma, N.; Delmonte, D.; Cabassi, R.; Loukil, M.; Calestani, G.; Journal of Materials Chemistry C 6 (2018) 1057–; doi:10.1039/C7TC04802E

data_7236995
_publ_section_title
;
 Phase equilibria in metastable regime in the (C8H12NO)2[ZnCl4]
 ferroelectric system
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1057
_journal_paper_doi               10.1039/C7TC04802E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '2(C8 H12 N O), Cl4 Zn'
_chemical_formula_sum            'C16 H24 Cl4 N2 O2 Zn'
_chemical_formula_weight         483.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-20 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.056(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.450(3)
_cell_length_b                   7.501(2)
_cell_length_c                   26.893(8)
_cell_measurement_reflns_used    1237
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      55.324
_cell_measurement_theta_min      3.735
_cell_volume                     2108.0(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16295
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         0.757
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.151
_exptl_transmission_factor_max   0.759
_exptl_transmission_factor_min   0.451
_refine_diff_density_max         1.158
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.216
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.1172
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+54.8400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.2792
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7171
_reflns_number_total             7765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04802e2.cif
_cod_data_source_block           III_175K
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7236995
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80853
_shelx_hkl_checksum              73462