On the origin of ferroelectric structural phases in perovskite-like metal‒organic formate
Sieradzki, Adam; Mączka, Mirosław; Simenas, Mantas; Zaręba, Jan K.; Gągor, Anna; Balciunas, Sergejus; Kinka, Martynas; Ciupa, Aneta; Nyk, Marcin; Samulionis, Vytautas; Banys, Juras; Paluch, Marian; Pawlus, Sebastian; Journal of Materials Chemistry C 6 (2018) 9420–; doi:10.1039/C8TC02421A

data_7237366
_publ_section_title
;
 On the origin of ferroelectric structural phases in perovskite-like
 metal--organic formate
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9420
_journal_paper_doi               10.1039/C8TC02421A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C8 H20 N4 O12 Zn2'
_chemical_formula_weight         495.02
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-05 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                62.81(3)
_cell_angle_beta                 63.22(3)
_cell_angle_gamma                59.99(3)
_cell_formula_units_Z            1
_cell_length_a                   8.029(2)
_cell_length_b                   8.027(2)
_cell_length_c                   8.722(3)
_cell_measurement_reflns_used    138
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9520
_cell_measurement_theta_min      11.8740
_cell_volume                     414.6(3)
_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)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.904
_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_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2596
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         29.511
_diffrn_reflns_theta_min         2.742
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81429
_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_colour            colourless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_description       prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.909
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.24(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.801
_reflns_number_gt                2136
_reflns_number_total             2596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02421a2.cif
_cod_data_source_block           PhaseIII
_cod_database_code               7237366
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.795
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              37538
_shelx_hkl_checksum              95435