#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:25:37 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134994.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_4134994
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 H12 F N, I'
_chemical_formula_sum            'C6 H12 F I N'
_chemical_formula_weight         244.07
_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   mixed
_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                   10.9328(6)
_cell_length_b                   8.2150(5)
_cell_length_c                   10.4944(5)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9230
_cell_measurement_theta_min      1.9150
_cell_volume                     942.53(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 0.839
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.783
_diffrn_reflns_theta_min         1.863
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.381
_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    1.720
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0058(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0373
_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/[σ²(Fo²)+(0.0714P)²+0.1577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                989
_reflns_number_total             1687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03710_si_003.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               4134994
_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
F1 F 0.0345(10) 0.1946(12) 0.3716(14) 0.158(4) Uani 0.5 1 d . . P . .
C3 C 0.0758(7) 0.0669(14) 0.3191(8) 0.133(3) Uani 1 1 d . . . . .
H3 H 0.0089 -0.0093 0.3362 0.160 Uiso 1 1 calc R U . . .
C2 C 0.1690(6) -0.0029(14) 0.3918(9) 0.117(3) Uani 1 1 d . . . . .
H2A H 0.1627 -0.1187 0.3748 0.140 Uiso 1 1 d R U . . .
H2B H 0.1506 0.0136 0.4812 0.140 Uiso 1 1 d R U . . .
C1 C 0.2973(7) 0.0363(8) 0.3694(5) 0.0867(17) Uani 1 1 d . . . . .
H1C H 0.3002 0.1542 0.3643 0.104 Uiso 1 1 d R U . . .
H1D H 0.3477 0.0031 0.4410 0.104 Uiso 1 1 d R U . . .
N1 N 0.3520(5) -0.0313(7) 0.2500 0.0682(15) Uani 1 2 d S T P . .
H1A H 0.3392 -0.1383 0.2500 0.082 Uiso 1 2 d R U P . .
H1B H 0.4325 -0.0152 0.2500 0.082 Uiso 1 2 d R U P . .
I1 I 0.66650(4) 0.04066(5) 0.2500 0.0695(2) 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'
F F 0.0171 0.0103 '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
F1 C3 C2 111.3(10) . . ?
F1 C3 C3 115.7(8) . 6_556 ?
C2 C3 C3 123.1(5) . 6_556 ?
F1 C3 H3 100.5 . . ?
C2 C3 H3 100.5 . . ?
C3 C3 H3 100.5 6_556 . ?
C3 C2 C1 121.6(8) . . ?
C3 C2 H2A 104.5 . . ?
C1 C2 H2A 104.8 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.5 . . ?
C2 C1 N1 115.9(7) . . ?
C2 C1 H1C 105.1 . . ?
N1 C1 H1C 108.1 . . ?
C2 C1 H1D 111.1 . . ?
N1 C1 H1D 108.5 . . ?
H1C C1 H1D 107.8 . . ?
C1 N1 C1 113.9(6) 6_556 . ?
C1 N1 H1A 107.7 6_556 . ?
C1 N1 H1A 107.7 . . ?
C1 N1 H1B 109.9 6_556 . ?
C1 N1 H1B 109.9 . . ?
H1A N1 H1B 107.6 . . ?
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
F1 C3 1.268(12) . ?
C3 C2 1.396(12) . ?
C3 C3 1.450(16) 6_556 ?
C3 H3 0.9800 . ?
C2 C1 1.458(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 N1 1.496(7) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9699 . ?
N1 C1 1.496(7) 6_556 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
