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_7236993
_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_sum            'C16 H24 Cl4 N2 O2 Zn'
_chemical_formula_weight         483.54
_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                 93.482(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.607(2)
_cell_length_b                   7.3468(14)
_cell_length_c                   13.380(3)
_cell_measurement_reflns_used    1573
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      60.836
_cell_measurement_theta_min      4.779
_cell_volume                     1040.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0685
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11684
_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         25.500
_diffrn_reflns_theta_min         1.525
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.228
_exptl_transmission_factor_max   0.784
_exptl_transmission_factor_min   0.605
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1597 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         11684
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0323
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11079
_reflns_number_total             11684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04802e2.cif
_cod_data_source_block           I_120K
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7236993
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64700
_shelx_hkl_checksum              77205