Pressure-enhanced ferroelectric polarisation in a polar perovskite-like [C2H5NH3]Na0.5Cr0.5(HCOO)3 metal‒organic framework
Ptak, Maciej; Collings, Ines E.; Svane, Katrine L.; Sieradzki, Adam; Paraguassu, Waldeci; Mączka, Mirosław; Journal of Materials Chemistry C 7 (2019) 8660–; doi:10.1039/C9TC01924C

data_7237837
_publ_section_title
;
 Pressure-enhanced ferroelectric polarisation in a polar perovskite-like
 [C2H5NH3]Na0.5Cr0.5(HCOO)3 metal--organic framework
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8660
_journal_paper_doi               10.1039/C9TC01924C
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C6 H6 Cr Na O12, 2(C2 H8 N)'
_chemical_formula_sum            'C10 H22 Cr N2 Na O12'
_chemical_formula_weight         437.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-11 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.173(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1137(3)
_cell_length_b                   9.2703(4)
_cell_length_c                   12.045(5)
_cell_measurement_reflns_used    542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.1350
_cell_measurement_theta_min      1.7370
_cell_volume                     905.8(4)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'SHELXLE-2011 (Huebschle, 2011)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_pressure         '0 GPa'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7
_diffrn_measured_fraction_theta_full 0.445
_diffrn_measured_fraction_theta_max 0.269
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41122
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.445
_diffrn_reflns_Laue_measured_fraction_max 0.269
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3385
_diffrn_reflns_point_group_measured_fraction_full 0.416
_diffrn_reflns_point_group_measured_fraction_max 0.220
_diffrn_reflns_theta_full        14.284
_diffrn_reflns_theta_max         22.128
_diffrn_reflns_theta_min         1.735
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 672 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0462P)^2^+0.5719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.633
_reflns_Friedel_fraction_full    0.385
_reflns_Friedel_fraction_max     0.171
_reflns_number_gt                1938
_reflns_number_total             2565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01924c2.cif
_cod_data_source_block           EtaNaCrF_c1_p0
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7237837
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              17806