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#$Date: 2024-07-05 18:28:57 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248752.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_7248752
loop_
_publ_author_name
'Hua, Xiu-Ni'
'Cai, Zhuoer'
'Huang, Tian-Tian'
'Cui, Jing-Han'
'Shi, Xian'
'Zhang, Xiang'
'Zhang, Yinan'
'Chen, Jian'
'Xu, Kai'
'Duan, Hai-Bao'
_publ_section_title
;
 Successive high-temperature phase transitions triggered dielectric
 switching in a one-dimensional hybrid perovskite with blue emission
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3325
_journal_page_last               3330
_journal_paper_doi               10.1039/D4CE00415A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Cd Cl3, C7 H16 N'
_chemical_formula_sum            'C7 H16 Cd Cl3 N'
_chemical_formula_weight         332.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-15
_audit_creation_method
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-04-13 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.927(5)
_cell_angle_beta                 90.111(4)
_cell_angle_gamma                95.743(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6055(7)
_cell_length_b                   7.4668(10)
_cell_length_c                   12.1960(16)
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      26.348
_cell_measurement_theta_min      3.100
_cell_volume                     580.71(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5773
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         3.101
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_T_max  0.0195
_exptl_absorpt_correction_T_min  0.0043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1254 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.2205.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.149(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0347
_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)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1784
_reflns_number_total             2010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00415a2.cif
_cod_data_source_block           116hxn1293k_0m
_cod_depositor_comments
'Adding full bibliography for 7248752--7248755.cif.'
_cod_database_code               7248752
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B), C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3
_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_min   0.787
_shelx_estimated_absorpt_t_max   0.863
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.500000 0.000000 0.000000 0.0506(2) Uani 1 2 d S . P . .
Cd2 Cd 1.000000 0.000000 0.000000 0.0495(2) Uani 1 2 d S . P . .
Cl2 Cl 0.77442(12) 0.18892(11) -0.09680(6) 0.0517(3) Uani 1 1 d . . . . .
Cl3 Cl 0.71866(12) -0.28620(11) -0.06801(6) 0.0529(3) Uani 1 1 d . . . . .
Cl1 Cl 0.75690(12) 0.09834(11) 0.17198(6) 0.0513(3) Uani 1 1 d . . . . .
N1 N 0.8287(5) 0.5298(4) 0.1429(2) 0.0624(8) Uani 1 1 d . . . . .
H1A H 0.755240 0.569767 0.094071 0.075 Uiso 1 1 calc R U . . .
H1B H 0.780924 0.414239 0.143288 0.075 Uiso 1 1 calc R U . . .
H1C H 0.958016 0.532286 0.122472 0.075 Uiso 1 1 calc R U . . .
C1 C 0.8149(5) 0.6539(5) 0.2595(3) 0.0534(8) Uani 1 1 d . . . . .
H1 H 0.856923 0.782034 0.256145 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5887(6) 0.7585(6) 0.4186(3) 0.0667(10) Uani 1 1 d . . . . .
H3A H 0.622478 0.888388 0.419792 0.080 Uiso 1 1 calc R U . . .
H3B H 0.450286 0.743485 0.443846 0.080 Uiso 1 1 calc R U . . .
C6 C 0.9618(6) 0.5990(5) 0.3369(3) 0.0558(8) Uani 1 1 d . . . . .
H6A H 1.099604 0.617620 0.311401 0.067 Uiso 1 1 calc R U . . .
H6B H 0.931369 0.468587 0.335432 0.067 Uiso 1 1 calc R U . . .
C5 C 0.9450(6) 0.7163(5) 0.4575(3) 0.0571(8) Uani 1 1 d . . . . .
H5A H 1.034374 0.675121 0.507502 0.069 Uiso 1 1 calc R U . . .
H5B H 0.990449 0.844794 0.459695 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7314(6) 0.7043(5) 0.4998(3) 0.0576(9) Uani 1 1 d . . . . .
H4 H 0.690481 0.574830 0.500604 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6004(6) 0.6429(6) 0.2982(3) 0.0635(9) Uani 1 1 d . . . . .
H2A H 0.551385 0.514772 0.294668 0.076 Uiso 1 1 calc R U . . .
H2B H 0.514145 0.688162 0.248525 0.076 Uiso 1 1 calc R U . . .
C7 C 0.7166(8) 0.8239(6) 0.6207(3) 0.0791(12) Uani 1 1 d . . . . .
H7A H 0.747408 0.952408 0.621063 0.119 Uiso 1 1 calc R U . . .
H7B H 0.811930 0.789680 0.669614 0.119 Uiso 1 1 calc R U . . .
H7C H 0.581154 0.804113 0.646918 0.119 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'
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
Cd2 Cd1 Cd2 180.0 1_455 . ?
Cl2 Cd1 Cd2 50.647(18) . . ?
Cl2 Cd1 Cd2 129.354(18) 2_655 . ?
Cl2 Cd1 Cd2 50.646(18) 2_655 1_455 ?
Cl2 Cd1 Cd2 129.353(18) . 1_455 ?
Cl2 Cd1 Cl2 180.0 . 2_655 ?
Cl2 Cd1 Cl3 93.64(3) 2_655 . ?
Cl2 Cd1 Cl3 93.64(3) . 2_655 ?
Cl2 Cd1 Cl3 86.36(3) . . ?
Cl2 Cd1 Cl3 86.36(3) 2_655 2_655 ?
Cl3 Cd1 Cd2 128.497(17) 2_655 . ?
Cl3 Cd1 Cd2 128.497(17) . 1_455 ?
Cl3 Cd1 Cd2 51.503(17) . . ?
Cl3 Cd1 Cd2 51.503(17) 2_655 1_455 ?
Cl3 Cd1 Cl3 180.0 . 2_655 ?
Cl1 Cd1 Cd2 128.344(18) . 1_455 ?
Cl1 Cd1 Cd2 51.656(18) 2_655 1_455 ?
Cl1 Cd1 Cd2 51.656(18) . . ?
Cl1 Cd1 Cd2 128.344(18) 2_655 . ?
Cl1 Cd1 Cl2 96.30(3) . 2_655 ?
Cl1 Cd1 Cl2 83.70(3) . . ?
Cl1 Cd1 Cl2 96.30(3) 2_655 . ?
Cl1 Cd1 Cl2 83.70(3) 2_655 2_655 ?
Cl1 Cd1 Cl3 95.12(3) 2_655 . ?
Cl1 Cd1 Cl3 84.88(3) 2_655 2_655 ?
Cl1 Cd1 Cl3 95.12(3) . 2_655 ?
Cl1 Cd1 Cl3 84.88(3) . . ?
Cl1 Cd1 Cl1 180.0 . 2_655 ?
Cd1 Cd2 Cd1 180.0 1_655 . ?
Cl2 Cd2 Cd1 51.408(17) 2_755 1_655 ?
Cl2 Cd2 Cd1 128.592(17) 2_755 . ?
Cl2 Cd2 Cd1 128.593(17) . 1_655 ?
Cl2 Cd2 Cd1 51.407(17) . . ?
Cl2 Cd2 Cl2 180.0 2_755 . ?
Cl2 Cd2 Cl3 87.15(3) 2_755 2_755 ?
Cl2 Cd2 Cl3 92.85(3) 2_755 . ?
Cl2 Cd2 Cl3 87.15(3) . . ?
Cl2 Cd2 Cl3 92.85(3) . 2_755 ?
Cl2 Cd2 Cl1 96.53(3) . 2_755 ?
Cl2 Cd2 Cl1 83.47(3) . . ?
Cl2 Cd2 Cl1 96.53(3) 2_755 . ?
Cl2 Cd2 Cl1 83.47(3) 2_755 2_755 ?
Cl3 Cd2 Cd1 51.787(19) 2_755 1_655 ?
Cl3 Cd2 Cd1 128.213(19) . 1_655 ?
Cl3 Cd2 Cd1 128.213(19) 2_755 . ?
Cl3 Cd2 Cd1 51.787(19) . . ?
Cl3 Cd2 Cl3 180.0 . 2_755 ?
Cl1 Cd2 Cd1 50.572(17) 2_755 1_655 ?
Cl1 Cd2 Cd1 50.572(17) . . ?
Cl1 Cd2 Cd1 129.428(17) 2_755 . ?
Cl1 Cd2 Cd1 129.428(17) . 1_655 ?
Cl1 Cd2 Cl3 84.30(3) . . ?
Cl1 Cd2 Cl3 95.70(3) . 2_755 ?
Cl1 Cd2 Cl3 84.30(3) 2_755 2_755 ?
Cl1 Cd2 Cl3 95.70(3) 2_755 . ?
Cl1 Cd2 Cl1 180.0 . 2_755 ?
Cd2 Cl2 Cd1 77.95(2) . . ?
Cd2 Cl3 Cd1 76.71(2) . . ?
Cd1 Cl1 Cd2 77.77(2) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1 108.4 . . ?
C6 C1 N1 108.2(3) . . ?
C6 C1 H1 108.4 . . ?
C2 C1 N1 110.3(3) . . ?
C2 C1 H1 108.4 . . ?
C2 C1 C6 113.0(3) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C4 C3 C2 112.5(3) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C1 C6 C5 109.7(3) . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 C6 112.6(3) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C3 C4 H4 108.0 . . ?
C3 C4 C7 111.3(3) . . ?
C5 C4 C3 109.4(3) . . ?
C5 C4 H4 108.0 . . ?
C5 C4 C7 112.1(3) . . ?
C7 C4 H4 108.0 . . ?
C1 C2 C3 110.3(3) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 Cd2 3.3028(4) . ?
Cd1 Cd2 3.3028(4) 1_455 ?
Cd1 Cl2 2.6396(8) . ?
Cd1 Cl2 2.6396(8) 2_655 ?
Cd1 Cl3 2.6664(9) 2_655 ?
Cd1 Cl3 2.6664(9) . ?
Cd1 Cl1 2.6103(8) 2_655 ?
Cd1 Cl1 2.6103(8) . ?
Cd2 Cl2 2.6114(8) 2_755 ?
Cd2 Cl2 2.6114(8) . ?
Cd2 Cl3 2.6560(8) . ?
Cd2 Cl3 2.6560(8) 2_755 ?
Cd2 Cl1 2.6505(8) . ?
Cd2 Cl1 2.6505(8) 2_755 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.507(4) . ?
C1 H1 0.9800 . ?
C1 C6 1.504(5) . ?
C1 C2 1.495(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.515(5) . ?
C3 C2 1.520(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.531(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.505(5) . ?
C4 H4 0.9800 . ?
C4 C7 1.538(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
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
N1 C1 C6 C5 -177.4(3) . . . . ?
N1 C1 C2 C3 176.4(3) . . . . ?
C1 C6 C5 C4 55.5(4) . . . . ?
C6 C1 C2 C3 55.2(4) . . . . ?
C6 C5 C4 C3 -55.7(4) . . . . ?
C6 C5 C4 C7 -179.6(3) . . . . ?
C4 C3 C2 C1 -55.2(4) . . . . ?
C2 C1 C6 C5 -55.0(4) . . . . ?
C2 C3 C4 C5 55.5(4) . . . . ?
C2 C3 C4 C7 179.8(4) . . . . ?
