#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:51:36 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/48/7134870.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_7134870
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         'C12 Fe2 K2 N12, 4(C2 H7 F N)'
_chemical_formula_sum            'C20 H28 F4 Fe2 K2 N16'
_chemical_formula_weight         758.48
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-09 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            2
_cell_length_a                   11.8392(4)
_cell_length_b                   11.8392(4)
_cell_length_c                   11.8392(4)
_cell_measurement_reflns_used    281
_cell_measurement_temperature    423(2)
_cell_measurement_theta_max      73.0290
_cell_measurement_theta_min      10.6050
_cell_volume                     1659.46(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      423(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0108
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            436
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         6.476
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    9.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64133
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dull reddish brown'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         119
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0795
_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)+(0.2200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                115
_reflns_number_total             119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03229f2.cif
_cod_data_source_block           lmz_fyakfecn6_423k_auto
_cod_depositor_comments
'Adding full bibliography for 7134868--7134871.cif.'
_cod_original_cell_volume        1659.46(17)
_cod_database_code               7134870
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
Fe01 Fe 0.500000 0.500000 0.000000 0.0639(15) Uani 1 48 d S T P . .
K002 K 0.500000 0.500000 0.500000 0.0846(19) Uani 1 48 d S T P . .
C003 C 0.500000 0.500000 0.1651(13) 0.131(5) Uani 1 8 d S T P . .
N2 N 0.500000 0.500000 0.2569(9) 0.131(5) Uani 1 8 d S T P . .
C1 C 0.338(4) 0.291(4) 0.216(2) 0.164(14) Uani 0.0417 1 d D U P A -1
H1A H 0.399744 0.259736 0.171233 0.197 Uiso 0.0417 1 calc R U P A -1
H1B H 0.298446 0.346528 0.170800 0.197 Uiso 0.0417 1 calc R U P A -1
F1 F 0.378(4) 0.337(5) 0.315(3) 0.166(15) Uani 0.0417 1 d D U P A -1
C2 C 0.257(5) 0.197(4) 0.255(3) 0.162(15) Uani 0.0417 1 d D U P A -1
H2A H 0.192441 0.191538 0.205603 0.195 Uiso 0.0417 1 calc R U P A -1
H2B H 0.295683 0.124151 0.256130 0.195 Uiso 0.0417 1 calc R U P A -1
N1 N 0.223(8) 0.230(7) 0.371(4) 0.158(19) Uani 0.0417 1 d D U P A -1
H1C H 0.175419 0.178176 0.398242 0.190 Uiso 0.0417 1 calc R U P A -1
H1D H 0.283289 0.234417 0.414698 0.190 Uiso 0.0417 1 calc R U P A -1
H1E H 0.188169 0.296503 0.368146 0.190 Uiso 0.0417 1 calc R 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
C003 Fe01 C003 90.0 129_655 . ?
C003 Fe01 C003 90.0 129_655 97_665 ?
C003 Fe01 C003 180.0 . 97_665 ?
C003 Fe01 C003 90.0 129_655 53_554 ?
C003 Fe01 C003 90.000(1) . 53_554 ?
C003 Fe01 C003 90.0 97_665 53_554 ?
C003 Fe01 C003 90.000(1) 129_655 149_565 ?
C003 Fe01 C003 90.0 . 149_565 ?
C003 Fe01 C003 90.000(1) 97_665 149_565 ?
C003 Fe01 C003 180.0 53_554 149_565 ?
C003 Fe01 C003 180.0 129_655 33_554 ?
C003 Fe01 C003 90.0 . 33_554 ?
C003 Fe01 C003 90.0 97_665 33_554 ?
C003 Fe01 C003 90.0 53_554 33_554 ?
C003 Fe01 C003 90.000(1) 149_565 33_554 ?
N2 K002 N2 90.0 . 105_666 ?
N2 K002 N2 90.0 . 9 ?
N2 K002 N2 180.0 105_666 9 ?
N2 K002 N2 180.0 . 97_666 ?
N2 K002 N2 90.0 105_666 97_666 ?
N2 K002 N2 90.000(1) 9 97_666 ?
N2 K002 N2 90.000(1) . 5 ?
N2 K002 N2 90.0 105_666 5 ?
N2 K002 N2 90.000(2) 9 5 ?
N2 K002 N2 90.0 97_666 5 ?
N2 K002 N2 90.0 . 101_666 ?
N2 K002 N2 90.000(2) 105_666 101_666 ?
N2 K002 N2 90.0 9 101_666 ?
N2 K002 N2 90.000(1) 97_666 101_666 ?
N2 K002 N2 180.0 5 101_666 ?
N2 K002 F1 47.8(7) . . ?
N2 K002 F1 126.3(12) 105_666 . ?
N2 K002 F1 53.7(12) 9 . ?
N2 K002 F1 132.2(8) 97_666 . ?
N2 K002 F1 63.6(9) 5 . ?
N2 K002 F1 116.4(9) 101_666 . ?
N2 C003 Fe01 180.0 . . ?
C003 N2 K002 180.0 . . ?
F1 C1 C2 103.8(8) . . ?
F1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
F1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C1 F1 K002 164(2) . . ?
N1 C2 C1 105.2(8) . . ?
N1 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
N1 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C2 N1 H1C 109.5 . . ?
C2 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C2 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 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
Fe01 C003 1.955(16) 129_655 ?
Fe01 C003 1.955(16) . ?
Fe01 C003 1.955(16) 97_665 ?
Fe01 C003 1.955(16) 53_554 ?
Fe01 C003 1.955(16) 149_565 ?
Fe01 C003 1.955(16) 33_554 ?
K002 N2 2.878(11) . ?
K002 N2 2.878(11) 105_666 ?
K002 N2 2.878(11) 9 ?
K002 N2 2.878(11) 97_666 ?
K002 N2 2.878(11) 5 ?
K002 N2 2.878(11) 101_666 ?
K002 F1 3.26(3) . ?
C003 N2 1.087(17) . ?
C1 F1 1.3800(13) . ?
C1 C2 1.5400(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.4800(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
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
C2 C1 F1 K002 -171(14) . . . . ?
F1 C1 C2 N1 23(7) . . . . ?
