#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:59:47 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281380 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568299
loop_
_publ_author_name
'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'
_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/[σ²(Fo²)+(0.0223P)²] where P=(Fo²+2Fc²)/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 > 2σ(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.
;
_cod_database_code               1568299
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.00063(6) 0.38540(19) 0.01773(9) Uani 1 2 d S T P . .
Cl2 Cl 0.0000 0.10843(4) 0.6398(3) 0.0286(2) Uani 1 2 d S T P . .
Cl1 Cl 0.22616(7) 0.04904(3) 0.13076(17) 0.02701(14) Uani 1 1 d . . . . .
N1 N 0.5000 0.12211(19) 0.7559(5) 0.0362(12) Uani 1 2 d S T P . .
H1A H 0.6002 0.0950 0.7897 0.043 Uiso 0.5 1 calc R U P . .
H1B H 0.3998 0.0950 0.7897 0.043 Uiso 0.5 1 calc R U P . .
C4 C 0.5000 0.1394(3) 0.5216(7) 0.0572(18) Uani 1 2 d S T P . .
H4A H 0.6098 0.1192 0.4511 0.069 Uiso 0.5 1 calc R U P . .
H4B H 0.3902 0.1192 0.4511 0.069 Uiso 0.5 1 calc R U P . .
C2 C 0.5000 0.2520(2) 0.7084(7) 0.0436(16) Uani 1 2 d S T P . .
H2 H 0.5000 0.3041 0.7326 0.052 Uiso 1 2 calc R U P . .
C3 C 0.5000 0.2216(2) 0.5201(7) 0.0475(16) Uani 1 2 d S T P . .
H3 H 0.5000 0.2500 0.3931 0.057 Uiso 1 2 calc R U P . .
C1 C 0.5000 0.1952(3) 0.8807(7) 0.0515(17) Uani 1 2 d S T P . .
H1C H 0.3902 0.1996 0.9708 0.062 Uiso 0.5 1 calc R U P . .
H1D H 0.6098 0.1996 0.9708 0.062 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ni1 Cl1 85.87(5) 3 2 ?
Cl1 Ni1 Cl1 94.75(3) 3 . ?
Cl1 Ni1 Cl1 178.71(6) 2 . ?
Cl1 Ni1 Cl1 178.71(6) 3 4 ?
Cl1 Ni1 Cl1 94.75(3) 2 4 ?
Cl1 Ni1 Cl1 84.61(5) . 4 ?
Cl1 Ni1 Cl2 96.08(5) 3 2_554 ?
Cl1 Ni1 Cl2 96.08(5) 2 2_554 ?
Cl1 Ni1 Cl2 82.73(5) . 2_554 ?
Cl1 Ni1 Cl2 82.73(5) 4 2_554 ?
Cl1 Ni1 Cl2 82.96(5) 3 . ?
Cl1 Ni1 Cl2 82.96(5) 2 . ?
Cl1 Ni1 Cl2 98.24(5) . . ?
Cl1 Ni1 Cl2 98.24(5) 4 . ?
Cl2 Ni1 Cl2 178.69(9) 2_554 . ?
Ni1 Cl2 Ni1 77.93(3) 2 . ?
Ni1 Cl1 Ni1 79.91(2) 2_554 . ?
C4 N1 C1 109.1(3) . . ?
C3 C4 N1 102.2(4) . . ?
C3 C2 C1 112.1(4) . . ?
C2 C3 C4 114.3(4) . . ?
C2 C1 N1 102.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.3902(12) 3 ?
Ni1 Cl1 2.3902(12) 2 ?
Ni1 Cl1 2.4190(12) . ?
Ni1 Cl1 2.4190(12) 4 ?
Ni1 Cl2 2.4471(19) 2_554 ?
Ni1 Cl2 2.4640(19) . ?
Cl2 Ni1 2.4472(19) 2 ?
Cl1 Ni1 2.3902(12) 2_554 ?
N1 C4 1.479(5) . ?
N1 C1 1.500(6) . ?
C4 C3 1.448(6) . ?
C2 C3 1.280(6) . ?
C2 C1 1.461(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 Cl2 0.93 2.94 3.804(4) 154.6 6_554
C2 H2 Cl2 0.93 2.95 3.625(5) 130.7 6
C4 H4B Cl1 0.97 2.61 3.499(4) 151.7 .
C4 H4A Cl1 0.97 2.61 3.499(4) 151.7 4_655
N1 H1B Cl1 0.89 2.58 3.302(3) 138.8 1_556
N1 H1A Cl1 0.89 2.58 3.302(3) 138.8 4_656
