#------------------------------------------------------------------------------
#$Date: 2026-04-08 03:50:56 +0200 (Wed 08 de Apr de 2026) $
#$Revision: 305480 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/70/1577054.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_1577054
loop_
_publ_author_name
'Das, Rajorshi'
'Seethapathy, Logeshwari'
'M, Rohith'
'Hazra, Chinmoy Kumar'
'Samanta, Jayanta'
'Pramanik, Susnata'
_publ_section_title
;
 One System, Three Functions: An Electroactive Reconfigurable Organic
 Receptor for Adaptive Binding, Information Encoding, and Metal-Free
 Oxidation
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D5MH02406D
_journal_year                    2026
_chemical_formula_moiety         'C20 H30 Fe, F6 P'
_chemical_formula_sum            'C20 H30 F6 Fe P'
_chemical_formula_weight         471.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.327(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.341(2)
_cell_length_b                   8.9089(12)
_cell_length_c                   9.1627(15)
_cell_measurement_reflns_used    390
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      3.07
_cell_volume                     1082.9(3)
_computing_cell_refinement       'SAINT V8.40E (?, 2016)'
_computing_data_reduction        'SAINT V8.40E (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_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  0.0490
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15517
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_min         2.403
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9469.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+1.0881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1023
_reflns_number_total             1061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5mh02406d2.cif
_cod_data_source_block           DMFCPF6
_cod_database_code               1577054
_shelx_shelxl_version_number     2019/3
_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_max   0.949
_shelx_estimated_absorpt_t_min   0.893
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H6a(0.5) H6b(0.5) H6c(0.5)
3.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe1 Fe 0.500000 0.000000 0.500000 0.0311(2) Uani 1 4 d S T P . .
P1 P 0.500000 0.500000 0.000000 0.0492(4) Uani 1 4 d S T P . .
F1 F 0.5458(3) 0.500000 -0.1324(3) 0.0861(9) Uani 1 2 d S T P . .
F2 F 0.6084(2) 0.500000 0.1346(4) 0.1111(12) Uani 1 2 d S T P . .
F3 F 0.500000 0.6760(3) 0.000000 0.1134(13) Uani 1 2 d S T P . .
C1 C 0.64136(16) 0.0799(3) 0.6568(3) 0.0440(6) Uani 1 1 d . . . . .
C2 C 0.6637(2) 0.1778(4) 0.7983(4) 0.0806(11) Uani 1 1 d . . . . .
H2A H 0.636154 0.133105 0.868537 0.121 Uiso 1 1 calc R U . . .
H2B H 0.633855 0.274786 0.765756 0.121 Uiso 1 1 calc R U . . .
H2C H 0.735298 0.188384 0.851460 0.121 Uiso 1 1 calc R U . . .
C3 C 0.62151(17) 0.1295(3) 0.5004(3) 0.0460(6) Uani 1 1 d . . . . .
C4 C 0.6167(2) 0.2898(3) 0.4475(5) 0.0819(11) Uani 1 1 d . . . . .
H4A H 0.570471 0.298042 0.339792 0.123 Uiso 1 1 calc R U . . .
H4B H 0.682441 0.321867 0.455928 0.123 Uiso 1 1 calc R U . . .
H4C H 0.594026 0.352121 0.512999 0.123 Uiso 1 1 calc R U . . .
C5 C 0.3897(3) 0.000000 0.5957(4) 0.0476(8) Uani 1 2 d S T P . .
C6 C 0.4059(4) 0.000000 0.7685(5) 0.0851(16) Uani 1 2 d S T P . .
H6A H 0.458768 0.069157 0.824199 0.128 Uiso 0.5 1 calc R U P A -1
H6B H 0.424373 -0.099031 0.810897 0.128 Uiso 0.5 1 calc R U P A -1
H6C H 0.344746 0.029873 0.780101 0.128 Uiso 0.5 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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C1 Fe1 C1 39.35(13) 6 . ?
C1 Fe1 C1 140.65(13) 2_656 . ?
C1 Fe1 C1 39.35(13) 5_656 2_656 ?
C1 Fe1 C1 180.00(13) 2_656 6 ?
C1 Fe1 C1 140.65(13) 5_656 6 ?
C1 Fe1 C1 180.0 5_656 . ?
C3 Fe1 C1 66.46(9) 2_656 5_656 ?
C3 Fe1 C1 39.53(10) 2_656 2_656 ?
C3 Fe1 C1 66.46(9) . 6 ?
C3 Fe1 C1 113.54(9) 6 5_656 ?
C3 Fe1 C1 39.53(10) 5_656 5_656 ?
C3 Fe1 C1 39.53(10) 6 6 ?
C3 Fe1 C1 39.53(10) . . ?
C3 Fe1 C1 140.47(10) 6 2_656 ?
C3 Fe1 C1 66.46(9) 6 . ?
C3 Fe1 C1 113.54(9) . 2_656 ?
C3 Fe1 C1 140.47(10) 2_656 6 ?
C3 Fe1 C1 66.46(9) 5_656 2_656 ?
C3 Fe1 C1 113.54(9) 5_656 6 ?
C3 Fe1 C1 140.47(10) . 5_656 ?
C3 Fe1 C1 140.47(10) 5_656 . ?
C3 Fe1 C1 113.54(9) 2_656 . ?
C3 Fe1 C3 112.96(13) . 2_656 ?
C3 Fe1 C3 180.0 6 2_656 ?
C3 Fe1 C3 112.96(13) 5_656 6 ?
C3 Fe1 C3 67.04(13) . 6 ?
C3 Fe1 C3 67.04(13) 5_656 2_656 ?
C3 Fe1 C3 180.00(14) . 5_656 ?
C5 Fe1 C1 113.60(11) 5_656 2_656 ?
C5 Fe1 C1 113.60(11) . . ?
C5 Fe1 C1 66.40(11) . 2_656 ?
C5 Fe1 C1 66.40(11) 5_656 6 ?
C5 Fe1 C1 113.60(11) 5_656 5_656 ?
C5 Fe1 C1 66.40(11) 5_656 . ?
C5 Fe1 C1 66.40(11) . 5_656 ?
C5 Fe1 C1 113.60(11) . 6 ?
C5 Fe1 C3 140.09(9) . . ?
C5 Fe1 C3 39.91(9) . 2_656 ?
C5 Fe1 C3 39.91(9) 5_656 6 ?
C5 Fe1 C3 39.91(9) . 5_656 ?
C5 Fe1 C3 140.09(9) 5_656 2_656 ?
C5 Fe1 C3 39.91(9) 5_656 . ?
C5 Fe1 C3 140.09(9) 5_656 5_656 ?
C5 Fe1 C3 140.09(9) . 6 ?
C5 Fe1 C5 180.0 . 5_656 ?
F1 P1 F1 180.0 5_665 . ?
F2 P1 F1 91.54(19) . . ?
F2 P1 F1 88.46(19) . 5_665 ?
F2 P1 F1 91.54(19) 5_665 5_665 ?
F2 P1 F1 88.46(19) 5_665 . ?
F2 P1 F2 180.0 . 5_665 ?
F3 P1 F1 90.0 . . ?
F3 P1 F1 90.0 . 5_665 ?
F3 P1 F1 90.0 5_665 . ?
F3 P1 F1 90.0 5_665 5_665 ?
F3 P1 F2 90.0 5_665 5_665 ?
F3 P1 F2 90.0 5_665 . ?
F3 P1 F2 90.0 . . ?
F3 P1 F2 90.0 . 5_665 ?
F3 P1 F3 180.0 . 5_665 ?
C1 C1 Fe1 70.32(7) 6 . ?
C1 C1 C2 125.7(2) 6 . ?
C2 C1 Fe1 128.36(18) . . ?
C3 C1 Fe1 69.29(12) . . ?
C3 C1 C1 108.12(14) . 6 ?
C3 C1 C2 126.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 Fe1 71.18(13) . . ?
C1 C3 C4 126.0(3) . . ?
C1 C3 C5 107.7(2) . 5_656 ?
C4 C3 Fe1 126.06(19) . . ?
C5 C3 Fe1 69.71(16) 5_656 . ?
C5 C3 C4 126.2(3) 5_656 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 Fe1 70.39(16) 5_656 . ?
C3 C5 Fe1 70.39(16) 2_656 . ?
C3 C5 C3 108.4(3) 5_656 2_656 ?
C3 C5 C6 125.79(15) 5_656 . ?
C3 C5 C6 125.79(15) 2_656 . ?
C6 C5 Fe1 127.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Fe1 C1 2.113(2) . ?
Fe1 C1 2.113(2) 2_656 ?
Fe1 C1 2.113(2) 6 ?
Fe1 C1 2.113(2) 5_656 ?
Fe1 C3 2.089(2) 5_656 ?
Fe1 C3 2.089(2) 6 ?
Fe1 C3 2.089(2) . ?
Fe1 C3 2.089(2) 2_656 ?
Fe1 C5 2.080(3) . ?
Fe1 C5 2.080(3) 5_656 ?
P1 F1 1.584(2) 5_665 ?
P1 F1 1.584(2) . ?
P1 F2 1.575(3) . ?
P1 F2 1.575(3) 5_665 ?
P1 F3 1.568(3) . ?
P1 F3 1.568(3) 5_665 ?
C1 C1 1.423(5) 6 ?
C1 C2 1.493(4) . ?
C1 C3 1.421(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.502(4) . ?
C3 C5 1.423(3) 5_656 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.510(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
Fe1 C1 C3 C4 121.4(3) . . . . ?
Fe1 C1 C3 C5 -60.44(19) . . . 5_656 ?
C1 C1 C3 Fe1 59.84(7) 6 . . . ?
C1 C1 C3 C4 -178.8(2) 6 . . . ?
C1 C1 C3 C5 -0.6(2) 6 . . 5_656 ?
C2 C1 C3 Fe1 -123.1(2) . . . . ?
C2 C1 C3 C4 -1.6(4) . . . . ?
C2 C1 C3 C5 176.5(3) . . . 5_656 ?
