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#$Date: 2025-10-06 09:51:36 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/48/7134871.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_7134871
loop_
_publ_author_name
'Ji, Luan-Ying'
'Zhou, Jun-Si'
'Liu, Shu-Yi'
'Qin, Yan'
'Lv, Hui-Peng'
'Chen, Xiao-Gang'
_publ_section_title
;
 Effective enhancement of mechanical properties via H/F
 substitution in 3D cyanide hybrid perovskites.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13165
_journal_page_last               13168
_journal_paper_doi               10.1039/d5cc03229f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C6 Fe K N6, 6(C0.25 H F0.17 N0.17), 6(C0.42 H1.33 F0.17 N0.17)'
_chemical_formula_sum            'C10 H14 F2 Fe K N8'
_chemical_formula_weight         379.24
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-07-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-07-18 deposited with the CCDC.	2025-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.75090(10)
_cell_length_b                   11.75090(10)
_cell_length_c                   11.75090(10)
_cell_measurement_reflns_used    631
_cell_measurement_temperature    323(2)
_cell_measurement_theta_max      74.5560
_cell_measurement_theta_min      6.5180
_cell_volume                     1622.61(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      323.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1860
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.606
_diffrn_reflns_theta_min         3.761
_exptl_absorpt_coefficient_mu    10.030
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.63594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         576
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0454
_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)+(0.0565P)²+1.6050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                476
_reflns_number_total             576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03229f2.cif
_cod_data_source_block           pa-3
_cod_depositor_comments
'Adding full bibliography for 7134868--7134871.cif.'
_cod_original_cell_volume        1622.61(4)
_cod_database_code               7134871
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.391(7)
 0.609(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
3. Restrained distances
 C3A-C2A = C3B-C2B = N2A-C2A = N2B-C2B
 1.48 with sigma of 0.01
 F1B-C3B = F1A-C3A
 1.3 with sigma of 0.02
 N2B-C3B
 2.4 with sigma of 0.02
 C3A-N2A
 2.4 with sigma of 0.02
 F1B-C2B
 2.3 with sigma of 0.02
 F1A-C2A
 2.3 with sigma of 0.02
 N1B-C1B = N1A-C1A
 1.15 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(N1B) = Uanis(C1B) = Uanis(C1A) = Uanis(N1A)
Uanis(F1A) = Uanis(F1B)
Uanis(N2A) = Uanis(N2B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C1B) = Uanis(C1A) = Uanis(N1A) = Uanis(N1B)
Uanis(C3B) = Uanis(C2B) = Uanis(N2B) = Uanis(C2A) = Uanis(C3A) = Uanis(N2A) =
Uanis(F1A) = Uanis(F1B)
6. Others
 Fixed Sof: N1B(0.5) C1B(0.5) C2A(0.08333) H2AA(0.08333) H2AB(0.08333)
 C3A(0.16667) H3AA(0.16667) H3AB(0.16667) N2A(0.16667) H2AC(0.16667)
 H2AD(0.16667) H2AE(0.16667) F1A(0.16667) F1B(0.16667) N2B(0.16667)
 H2BA(0.16667) H2BB(0.16667) H2BC(0.16667) C2B(0.25) H2BD(0.25) H2BE(0.25)
 C3B(0.16667) H3BA(0.16667) H3BB(0.16667) C1A(0.5) N1A(0.5)
7.a Riding coordinates:
 N2A(H2AC,H2AD,H2AE), N2B(H2BA,H2BB,H2BC)
7.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C2B(H2BD,H2BE), C3B(H3BA,H3BB)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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
Fe1 Fe 1.000000 0.500000 1.000000 0.0319(3) Uani 1 6 d S TU P . .
K1 K 1.500000 0.500000 1.000000 0.0465(4) Uani 1 6 d S TU P . .
N1B N 1.2568(6) 0.4666(8) 0.9503(5) 0.0493(6) Uani 0.5 1 d D U P A 2
C1B C 1.1642(10) 0.4811(15) 0.9812(13) 0.0493(6) Uani 0.5 1 d D U P A 2
C2A C 1.2958(17) 0.255(3) 0.7626(15) 0.0672(18) Uani 0.0833 1 d D U P B -2
H2AA H 1.326796 0.331460 0.770854 0.081 Uiso 0.0833 1 calc R U P B -2
H2AB H 1.358371 0.203007 0.750146 0.081 Uiso 0.0833 1 calc R U P B -2
C3A C 1.216(2) 0.2516(15) 0.6650(14) 0.0672(18) Uani 0.1667 1 d D U P B -2
H3AA H 1.251185 0.209328 0.603335 0.081 Uiso 0.1667 1 calc R U P B -2
H3AB H 1.147773 0.211297 0.687611 0.081 Uiso 0.1667 1 calc R U P B -2
N2A N 1.233(2) 0.223(3) 0.8667(14) 0.0672(18) Uani 0.1667 1 d D U P B -2
H2AC H 1.275697 0.229195 0.930007 0.101 Uiso 0.1667 1 d R U P B -2
H2AD H 1.180256 0.279305 0.865797 0.101 Uiso 0.1667 1 d R U P B -2
H2AE H 1.196977 0.154985 0.866477 0.101 Uiso 0.1667 1 d R U P B -2
F1A F 1.1887(12) 0.3518(15) 0.6289(14) 0.0672(18) Uani 0.1667 1 d D U P B -2
F1B F 1.1937(15) 0.2972(13) 0.6188(12) 0.0672(18) Uani 0.1667 1 d D U P C -1
N2B N 1.285(3) 0.1377(14) 0.7186(18) 0.0672(18) Uani 0.1667 1 d D U P C -1
H2BA H 1.262718 0.064295 0.720264 0.101 Uiso 0.1667 1 d R U P C -1
H2BB H 1.277048 0.165365 0.647374 0.101 Uiso 0.1667 1 d R U P C -1
H2BC H 1.359108 0.142245 0.739404 0.101 Uiso 0.1667 1 d R U P C -1
C2B C 1.2550(18) 0.2330(15) 0.7949(11) 0.0672(18) Uani 0.25 1 d D U P C -1
H2BD H 1.322046 0.259026 0.835339 0.081 Uiso 0.25 1 calc R U P C -1
H2BE H 1.199324 0.207872 0.850421 0.081 Uiso 0.25 1 calc R U P C -1
C3B C 1.207(3) 0.3272(15) 0.7261(15) 0.0672(18) Uani 0.1667 1 d D U P C -1
H3BA H 1.134348 0.349720 0.757560 0.081 Uiso 0.1667 1 calc R U P C -1
H3BB H 1.257906 0.392247 0.730086 0.081 Uiso 0.1667 1 calc R U P C -1
C1A C 1.1618(10) 0.4814(15) 0.9816(13) 0.0493(6) Uani 0.5 1 d D U P A 1
N1A N 1.2590(6) 0.4784(7) 0.9877(5) 0.0493(6) Uani 0.5 1 d D U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C1B Fe1 C1B 89.2(7) . 20_576 ?
C1B Fe1 C1B 90.8(7) 20_576 13_767 ?
C1B Fe1 C1B 180.0 23_755 11_567 ?
C1B Fe1 C1B 90.8(7) . 8_746 ?
C1B Fe1 C1B 89.2(7) 11_567 13_767 ?
C1B Fe1 C1B 180.0(10) 20_576 8_746 ?
C1B Fe1 C1B 180.0 . 13_767 ?
C1B Fe1 C1B 90.8(7) . 11_567 ?
C1B Fe1 C1B 89.2(7) 8_746 13_767 ?
C1B Fe1 C1B 89.2(7) 20_576 11_567 ?
C1B Fe1 C1B 90.8(7) 8_746 11_567 ?
C1B Fe1 C1B 90.8(7) 23_755 13_767 ?
C1A Fe1 C1B 89.2(7) . 20_576 ?
C1A Fe1 C1B 89.2(7) . 23_755 ?
C1A Fe1 C1B 180.0(12) . 13_767 ?
C1A Fe1 C1B 90.8(7) . 8_746 ?
C1A Fe1 C1B 90.8(7) . 11_567 ?
N1B K1 N1B 107.19(14) 7_775 10_747 ?
N1B K1 N1B 180.0 22_675 10_747 ?
N1B K1 N1B 72.81(14) 22_675 . ?
N1B K1 N1B 107.19(14) 22_675 19_647 ?
N1B K1 N1B 72.81(14) 10_747 19_647 ?
N1B K1 N1B 107.19(14) 13_867 19_647 ?
N1B K1 N1B 72.80(14) 19_647 . ?
N1B K1 N1B 180.0 7_775 19_647 ?
N1B K1 N1B 72.81(14) 13_867 7_775 ?
N1B K1 N1B 180.0 13_867 . ?
N1B K1 N1B 107.19(14) 10_747 . ?
N1B K1 N1B 107.20(14) 7_775 . ?
N1B K1 N1B 72.81(14) 13_867 10_747 ?
N1B K1 N1B 72.81(14) 22_675 7_775 ?
N1A K1 N1B 99.5(2) 10_747 7_775 ?
N1A K1 N1B 99.5(2) 22_675 19_647 ?
N1A K1 N1B 106.1(2) 19_647 22_675 ?
N1A K1 N1B 171.07(16) 19_647 7_775 ?
N1A K1 N1B 80.5(2) . 22_675 ?
N1A K1 N1B 8.93(15) 7_775 7_775 ?
N1A K1 N1B 73.9(2) . 19_647 ?
N1A K1 N1B 8.93(15) 13_867 13_867 ?
N1A K1 N1B 8.93(15) 19_647 19_647 ?
N1A K1 N1B 106.1(2) 22_675 13_867 ?
N1A K1 N1B 8.93(15) 22_675 22_675 ?
N1A K1 N1B 99.5(2) . 10_747 ?
N1A K1 N1B 73.9(2) 13_867 7_775 ?
N1A K1 N1B 80.5(2) 13_867 10_747 ?
N1A K1 N1B 106.1(2) 13_867 19_647 ?
N1A K1 N1B 171.07(15) 22_675 10_747 ?
N1A K1 N1B 80.5(2) 10_747 19_647 ?
N1A K1 N1B 8.93(15) 10_747 10_747 ?
N1A K1 N1B 171.07(16) 7_775 19_647 ?
N1A K1 N1B 73.9(2) 19_647 10_747 ?
N1A K1 N1B 171.07(15) . 13_867 ?
N1A K1 N1B 106.1(2) 7_775 10_747 ?
N1A K1 N1B 171.07(15) 10_747 22_675 ?
N1A K1 N1B 73.9(2) 10_747 13_867 ?
N1A K1 N1B 106.1(2) . 7_775 ?
N1A K1 N1B 99.5(2) 19_647 13_867 ?
N1A K1 N1B 80.5(2) 22_675 7_775 ?
N1A K1 N1B 80.5(2) 7_775 13_867 ?
N1A K1 N1B 99.5(2) 13_867 22_675 ?
N1A K1 N1B 73.9(2) 7_775 22_675 ?
N1A K1 N1A 82.24(18) 22_675 7_775 ?
N1A K1 N1A 180.0 22_675 10_747 ?
N1A K1 N1A 82.24(18) 10_747 19_647 ?
N1A K1 N1A 97.76(18) 10_747 7_775 ?
N1A K1 N1A 97.76(18) 13_867 19_647 ?
N1A K1 N1A 180.0 19_647 7_775 ?
N1A K1 N1A 82.24(18) 13_867 10_747 ?
N1A K1 N1A 180.0 . 13_867 ?
N1A K1 N1A 82.24(17) . 19_647 ?
N1A K1 N1A 82.24(18) . 22_675 ?
N1A K1 N1A 97.76(18) 22_675 19_647 ?
N1A K1 N1A 97.76(18) 13_867 22_675 ?
N1A K1 N1A 82.24(17) 13_867 7_775 ?
N1A K1 N1A 97.76(18) . 10_747 ?
N1A K1 N1A 97.76(18) . 7_775 ?
C1B N1B K1 146.0(9) . . ?
N1B C1B Fe1 168.0(13) . . ?
H2AA C2A H2AB 108.4 . . ?
C3A C2A H2AA 110.0 . . ?
C3A C2A H2AB 110.0 . . ?
C3A C2A N2A 108.4(13) . . ?
N2A C2A H2AA 110.0 . . ?
N2A C2A H2AB 110.0 . . ?
C2A C3A H3AA 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
H3AA C3A H3AB 107.8 . . ?
F1A C3A C2A 112.6(17) . . ?
F1A C3A H3AA 109.1 . . ?
F1A C3A H3AB 109.1 . . ?
C2A N2A H2AC 112.2 . . ?
C2A N2A H2AD 98.3 . . ?
C2A N2A H2AE 117.2 . . ?
H2AC N2A H2AD 109.5 . . ?
H2AC N2A H2AE 109.5 . . ?
H2AD N2A H2AE 109.5 . . ?
H2BA N2B H2BB 109.5 . . ?
H2BA N2B H2BC 109.5 . . ?
H2BB N2B H2BC 109.5 . . ?
C2B N2B H2BA 129.7 . . ?
C2B N2B H2BB 105.3 . . ?
C2B N2B H2BC 91.3 . . ?
N2B C2B H2BD 109.9 . . ?
N2B C2B H2BE 109.9 . . ?
N2B C2B C3B 109.1(11) . . ?
H2BD C2B H2BE 108.3 . . ?
C3B C2B H2BD 109.9 . . ?
C3B C2B H2BE 109.9 . . ?
F1B C3B C2B 111.6(12) . . ?
F1B C3B H3BA 109.3 . . ?
F1B C3B H3BB 109.3 . . ?
C2B C3B H3BA 109.3 . . ?
C2B C3B H3BB 109.3 . . ?
H3BA C3B H3BB 108.0 . . ?
N1A C1A Fe1 168.9(13) . . ?
C1A N1A K1 173.0(10) . . ?
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
Fe1 C1B 1.955(12) . ?
Fe1 C1B 1.955(12) 13_767 ?
Fe1 C1B 1.955(11) 23_755 ?
Fe1 C1B 1.955(12) 20_576 ?
Fe1 C1B 1.955(12) 8_746 ?
Fe1 C1B 1.955(11) 11_567 ?
Fe1 C1A 1.927(12) . ?
K1 N1B 2.943(7) 7_775 ?
K1 N1B 2.943(7) 22_675 ?
K1 N1B 2.943(7) 19_647 ?
K1 N1B 2.943(7) 10_747 ?
K1 N1B 2.943(7) 13_867 ?
K1 N1B 2.943(7) . ?
K1 N1A 2.847(7) 22_675 ?
K1 N1A 2.847(7) 7_775 ?
K1 N1A 2.847(7) . ?
K1 N1A 2.847(7) 19_647 ?
K1 N1A 2.847(7) 13_867 ?
K1 N1A 2.847(7) 10_747 ?
N1B C1B 1.159(12) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.481(10) . ?
C2A N2A 1.481(10) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A F1A 1.293(17) . ?
N2A H2AC 0.9029 . ?
N2A H2AD 0.9025 . ?
N2A H2AE 0.9027 . ?
F1B C3B 1.319(15) . ?
N2B H2BA 0.9027 . ?
N2B H2BB 0.9027 . ?
N2B H2BC 0.9026 . ?
N2B C2B 1.479(10) . ?
C2B H2BD 0.9700 . ?
C2B H2BE 0.9700 . ?
C2B C3B 1.480(10) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C1A N1A 1.145(12) . ?
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
K1 N1B C1B Fe1 161(5) . . . . ?
N2A C2A C3A F1A 107(3) . . . . ?
N2B C2B C3B F1B 6(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.391(7)
2 0.609(7)
