A nickel(ii)-based one-dimensional organic-inorganic halide perovskite ferroelectric with the highest Curie temperature.
Ni, Hao-Fei; Ye, Lou-Kai; Zhuge, Peng-Cheng; Hu, Bo-Lan; Lou, Jia-Rui; Su, Chang-Yuan; Zhang, Zhi-Xu; Xie, Li-Yan; Fu, Da-Wei; Zhang, Yi; Chemical science 14 (2023) 1781–1786; doi:10.1039/d2sc05857j

data_1568299
_publ_section_title
;
 A nickel(ii)-based one-dimensional organic-inorganic halide perovskite
 ferroelectric with the highest Curie temperature.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              1781
_journal_page_last               1786
_journal_paper_doi               10.1039/d2sc05857j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'Cl3 Ni, C4 H8 N'
_chemical_formula_sum            'C4 H8 Cl3 N Ni'
_chemical_formula_weight         235.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-21 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1992(17)
_cell_length_b                   17.607(5)
_cell_length_c                   6.1770(14)
_cell_measurement_reflns_used    1184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5087
_cell_measurement_theta_min      3.0560
_cell_volume                     783.0(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2811
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         4.030
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.410
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       Prism
_exptl_crystal_F_000             472
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.11(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         823
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.598
_reflns_Friedel_fraction_full    0.735
_reflns_Friedel_fraction_max     0.703
_reflns_number_gt                733
_reflns_number_total             823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05857j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568299--1568300.cif.
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_cod_database_code               1568299
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              37102
_shelx_hkl_checksum              47517