#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:34:49 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134989.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_4134989
loop_
_publ_author_name
'Chen, Xiao-Gang'
'Song, Xian-Jiang'
'Zhang, Zhi-Xu'
'Zhang, Han-Yue'
'Pan, Qiang'
'Yao, Jie'
'You, Yu-Meng'
'Xiong, Ren-Gen'
_publ_section_title
;
 Confinement-Driven Ferroelectricity in a Two-Dimensional Hybrid Lead
 Iodide Perovskite.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10212
_journal_page_last               10218
_journal_paper_doi               10.1021/jacs.0c03710
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C6 H14 N, I'
_chemical_formula_sum            'C6 H14 I N'
_chemical_formula_weight         227.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7896(6)
_cell_length_b                   8.1584(4)
_cell_length_c                   10.5876(6)
_cell_measurement_reflns_used    3020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3650
_cell_measurement_theta_min      3.1070
_cell_volume                     931.98(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.412
_diffrn_reflns_theta_min         1.887
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.359
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0325
_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)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                938
_reflns_number_total             1615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03710_si_002.cif
_cod_data_source_block           PBCM
_cod_depositor_comments
;Adding full bibliography for 4134988--4134996.cif.

 Adding full bibliography for 4134988--4134996.cif.
;
_cod_database_code               4134989
_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+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, 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
C1 C 0.4239(7) 0.0524(10) 0.6813(8) 0.160(3) Uani 1 1 d . . . . .
H1A H 0.4448 0.1634 0.6562 0.192 Uiso 1 1 calc R U . . .
H1B H 0.4934 -0.0156 0.6562 0.192 Uiso 1 1 calc R U . . .
C2 C 0.3294(6) 0.0075(12) 0.6072(8) 0.140(3) Uani 1 1 d . . . . .
H2A H 0.3379 -0.1100 0.5958 0.168 Uiso 1 1 calc R U . . .
H2B H 0.3458 0.0564 0.5254 0.168 Uiso 1 1 calc R U . . .
C3 C 0.1988(5) 0.0358(7) 0.6317(5) 0.0920(14) Uani 1 1 d . . . . .
H3A H 0.1518 -0.0091 0.5617 0.110 Uiso 1 1 calc R U . . .
H3B H 0.1847 0.1532 0.6327 0.110 Uiso 1 1 calc R U . . .
N1 N 0.1488(5) -0.0335(6) 0.7500 0.0742(12) Uani 1 2 d S T P . .
H1C H 0.0670 -0.0196 0.7500 0.089 Uiso 1 2 calc R U P . .
H1D H 0.1632 -0.1410 0.7500 0.089 Uiso 1 2 calc R U P . .
I1 I 0.82975(3) 0.03579(5) 0.7500 0.07159(19) Uani 1 2 d S T 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'
I I -0.4742 1.8119 '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
C2 C1 C1 125.9(4) . 6_557 ?
C2 C1 H1A 105.8 . . ?
C1 C1 H1A 105.8 6_557 . ?
C2 C1 H1B 105.8 . . ?
C1 C1 H1B 105.8 6_557 . ?
H1A C1 H1B 106.2 . . ?
C1 C2 C3 126.3(7) . . ?
C1 C2 H2A 105.7 . . ?
C3 C2 H2A 105.7 . . ?
C1 C2 H2B 105.7 . . ?
C3 C2 H2B 105.7 . . ?
H2A C2 H2B 106.2 . . ?
C2 C3 N1 116.5(5) . . ?
C2 C3 H3A 108.2 . . ?
N1 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
N1 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C3 N1 C3 116.0(6) 6_557 . ?
C3 N1 H1C 108.3 6_557 . ?
C3 N1 H1C 108.3 . . ?
C3 N1 H1D 108.3 6_557 . ?
C3 N1 H1D 108.3 . . ?
H1C N1 H1D 107.4 . . ?
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
C1 C2 1.337(10) . ?
C1 C1 1.456(16) 6_557 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.451(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.476(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N1 C3 1.476(6) 6_557 ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 161664118
