#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:10:21 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246223.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_7246223
loop_
_publ_author_name
'Yue, Zhi-Yuan'
'Luo, Wang'
'Wang, Na'
'Li, Hua-Kai'
'Xu, Ze-Jiang'
'Feng, Yan'
'Shi, Chao'
'Ye, Heng-Yun'
'Miao, Le-Ping'
_publ_section_title
;
 Two-dimensional organic--inorganic hybrid perovskite ferroelastics:
 (PEA)2[CdCl4], (3-FPEA)2[CdCl4], and (4-FPEA)2[CdCl4]
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1270
_journal_page_last               1275
_journal_paper_doi               10.1039/D2CE01390H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Cd Cl4, 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Cd Cl4 F2 N2'
_chemical_formula_weight         534.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.274(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.0721(17)
_cell_length_b                   7.3523(6)
_cell_length_c                   7.4427(5)
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      31.0210
_cell_measurement_theta_min      2.9690
_cell_volume                     1095.31(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  10.00   0.50    0.06    --    5.00  91.00 122.00   68
  2  ω     -9.00  36.00   0.50    0.06    --    5.00 -99.00 150.00   90
  3  ω    -33.00  -7.00   0.50    0.06    --    5.00 -91.00   8.00   52
  4  ω      1.00  28.00   0.50    0.06    --    5.00 -91.00   8.00   54
  5  ω    -17.00  33.00   0.50    0.06    --    5.00 -99.00-120.00  100
  6  ω    -17.00  28.00   0.50    0.06    --   -5.46 -99.00 -30.00   90
  7  ω    -78.00   1.00   0.50    0.06    --   -5.46 -37.00 120.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0215743000
_diffrn_orient_matrix_UB_12      0.0358629000
_diffrn_orient_matrix_UB_13      -0.0711423000
_diffrn_orient_matrix_UB_21      0.0193226000
_diffrn_orient_matrix_UB_22      0.0807388000
_diffrn_orient_matrix_UB_23      0.0007889000
_diffrn_orient_matrix_UB_31      0.0203323000
_diffrn_orient_matrix_UB_32      -0.0387295000
_diffrn_orient_matrix_UB_33      -0.0640108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.034
_diffrn_reflns_theta_min         2.035
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0419
_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)+(0.0706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2324
_reflns_number_total             3498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01390h5.cif
_cod_data_source_block           3_293k
_cod_depositor_comments
'Adding full bibliography for 7246220--7246225.cif.'
_cod_database_code               7246223
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'F Cd Cl C H N'
_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.
;
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 N12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.557
_oxdiff_exptl_absorpt_empirical_full_min 0.168
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cd1 Cd 0.500000 1.000000 0.500000 0.02945(13) Uani 1 2 d S . P . .
Cl2 Cl 0.48470(4) 0.72413(10) 0.27243(9) 0.0422(2) Uani 1 1 d . . . . .
Cl3 Cl 0.62630(4) 0.95299(13) 0.53796(11) 0.0451(2) Uani 1 1 d . . . . .
N12 N 0.38465(17) 0.4888(3) 0.5064(5) 0.0479(8) Uani 1 1 d . . . . .
H12A H 0.415320 0.553311 0.453927 0.058 Uiso 1 1 calc R U . . .
H12B H 0.390920 0.370983 0.486242 0.058 Uiso 1 1 calc R U . . .
H12C H 0.388229 0.509842 0.624492 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3172(2) 0.5428(5) 0.4307(6) 0.0541(8) Uani 1 1 d . . . . .
H11A H 0.310647 0.501437 0.306895 0.065 Uiso 1 1 calc R U . . .
H11B H 0.313576 0.674336 0.430953 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1949(2) 0.4897(5) 0.4489(7) 0.0596(12) Uani 1 1 d . . . . .
C10 C 0.2639(2) 0.4630(7) 0.5381(7) 0.0688(12) Uani 1 1 d . . . . .
H10A H 0.266283 0.519275 0.656319 0.083 Uiso 1 1 calc R U . . .
H10B H 0.272157 0.333913 0.554557 0.083 Uiso 1 1 calc R U . . .
F13 F 0.00414(19) 0.5511(6) 0.2154(7) 0.1283(14) Uani 1 1 d . . . . .
C9 C 0.1683(2) 0.3755(8) 0.3164(8) 0.0978(17) Uani 1 1 d . . . . .
H9 H 0.194052 0.279421 0.279215 0.117 Uiso 1 1 calc R U . . .
C7 C 0.0678(3) 0.5319(9) 0.2926(9) 0.0840(16) Uani 1 1 d . . . . .
C8 C 0.1053(3) 0.3984(9) 0.2376(8) 0.1026(19) Uani 1 1 d . . . . .
H8 H 0.088966 0.320756 0.145962 0.123 Uiso 1 1 calc R U . . .
C5 C 0.1548(2) 0.6297(8) 0.4969(7) 0.0957(17) Uani 1 1 d . . . . .
H5 H 0.171122 0.713611 0.582834 0.115 Uiso 1 1 calc R U . . .
C6 C 0.0906(3) 0.6477(9) 0.4194(8) 0.108(2) Uani 1 1 d . . . . .
H6 H 0.063271 0.740833 0.455938 0.130 Uiso 1 1 calc R U . . .
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'
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 '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'
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
Cl2 Cd1 Cl2 180.0 . 3_676 ?
Cl2 Cd1 Cl2 89.918(8) 3_676 2_655 ?
Cl2 Cd1 Cl2 90.082(7) . 2_655 ?
Cl2 Cd1 Cl2 89.918(7) . 4_576 ?
Cl2 Cd1 Cl2 180.0 2_655 4_576 ?
Cl2 Cd1 Cl2 90.082(8) 3_676 4_576 ?
Cl3 Cd1 Cl2 88.05(3) . 3_676 ?
Cl3 Cd1 Cl2 88.05(3) 3_676 . ?
Cl3 Cd1 Cl2 90.11(3) . 4_576 ?
Cl3 Cd1 Cl2 91.95(3) 3_676 3_676 ?
Cl3 Cd1 Cl2 91.95(3) . . ?
Cl3 Cd1 Cl2 89.89(3) . 2_655 ?
Cl3 Cd1 Cl2 90.11(3) 3_676 2_655 ?
Cl3 Cd1 Cl2 89.89(3) 3_676 4_576 ?
Cl3 Cd1 Cl3 180.0 . 3_676 ?
Cd1 Cl2 Cd1 162.29(4) . 2_645 ?
H12A N12 H12B 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
C11 N12 H12A 109.5 . . ?
C11 N12 H12B 109.5 . . ?
C11 N12 H12C 109.5 . . ?
N12 C11 H11A 109.4 . . ?
N12 C11 H11B 109.4 . . ?
N12 C11 C10 111.1(3) . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C9 C4 C10 122.3(4) . . ?
C5 C4 C10 121.5(4) . . ?
C5 C4 C9 116.3(5) . . ?
C11 C10 C4 112.5(4) . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C4 C10 H10A 109.1 . . ?
C4 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C4 C9 H9 118.9 . . ?
C8 C9 C4 122.2(5) . . ?
C8 C9 H9 118.9 . . ?
C8 C7 F13 118.8(6) . . ?
C8 C7 C6 121.6(5) . . ?
C6 C7 F13 119.6(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.3(5) . . ?
C7 C8 H8 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
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
Cd1 Cl2 2.6483(6) 4_576 ?
Cd1 Cl2 2.6483(6) 2_655 ?
Cd1 Cl2 2.6457(6) 3_676 ?
Cd1 Cl2 2.6457(6) . ?
Cd1 Cl3 2.5534(8) . ?
Cd1 Cl3 2.5534(8) 3_676 ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 H12C 0.8900 . ?
N12 C11 1.482(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.502(6) . ?
C4 C10 1.503(7) . ?
C4 C9 1.372(7) . ?
C4 C5 1.370(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
F13 C7 1.369(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.364(7) . ?
C7 C8 1.321(8) . ?
C7 C6 1.327(8) . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.379(6) . ?
C6 H6 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 C11 C10 C4 -170.8(3) . . . . ?
C4 C9 C8 C7 -1.6(10) . . . . ?
C4 C5 C6 C7 -2.2(10) . . . . ?
C10 C4 C9 C8 179.0(5) . . . . ?
C10 C4 C5 C6 -177.2(5) . . . . ?
F13 C7 C8 C9 -178.5(6) . . . . ?
F13 C7 C6 C5 -179.6(6) . . . . ?
C9 C4 C10 C11 83.1(6) . . . . ?
C9 C4 C5 C6 2.4(9) . . . . ?
C8 C7 C6 C5 -0.1(11) . . . . ?
C5 C4 C10 C11 -97.3(6) . . . . ?
C5 C4 C9 C8 -0.6(9) . . . . ?
C6 C7 C8 C9 1.9(11) . . . . ?
