#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:01:57 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266107 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707248.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_7707248
loop_
_publ_author_name
'Khan, Firoz Shah Tuglak'
'Waldbusser, Amy L.'
'Carrasco, Maria C.'
'Pourhadi, Hadi'
'Hematian, Shabnam'
_publ_section_title
;
 Synthetic, spectroscopic, structural, and electrochemical investigations
 of ferricenium derivatives with weakly coordinating anions: ion pairing,
 substituent, and solvent effects.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7433
_journal_page_last               7455
_journal_paper_doi               10.1039/d1dt01192h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Sb F6, C24 H18 Fe O2'
_chemical_formula_sum            'C24 H18 F6 Fe O2 Sb'
_chemical_formula_weight         629.98
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.789(6)
_cell_angle_beta                 101.780(5)
_cell_angle_gamma                96.453(5)
_cell_formula_units_Z            1
_cell_length_a                   7.7836(4)
_cell_length_b                   8.1200(5)
_cell_length_c                   9.8619(7)
_cell_measurement_reflns_used    8727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1850
_cell_measurement_theta_min      2.3900
_cell_volume                     549.74(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3321
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9888
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.735
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             309
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0176
_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)+(0.0174P)²+0.2995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2454
_reflns_number_total             2511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01192h2.cif
_cod_data_source_block           Bz2Fc[SbF6]
_cod_depositor_comments
'Adding full bibliography for 7707245--7707255.cif.'
_cod_original_cell_volume        549.74(6)
_cod_database_code               7707248
_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   0.600
_shelx_estimated_absorpt_t_max   0.707
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_oxdiff_exptl_absorpt_empirical_full_max 1.243
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Fe1 Fe 0.500000 0.000000 0.500000 0.00955(8) Uani 1 2 d S . P . .
O1 O 0.64500(16) 0.23165(16) 0.89194(15) 0.0226(3) Uani 1 1 d . . . . .
Sb1 Sb 0.000000 0.500000 0.500000 0.01335(6) Uani 1 2 d S . P . .
F1 F -0.05685(15) 0.26458(14) 0.34169(13) 0.0301(3) Uani 1 1 d . . . . .
F2 F 0.07617(12) 0.40238(14) 0.64016(13) 0.0236(2) Uani 1 1 d . . . . .
F3 F 0.23325(12) 0.53551(17) 0.47923(16) 0.0301(3) Uani 1 1 d . . . . .
C1 C 0.44625(19) 0.2152(2) 0.67186(19) 0.0124(3) Uani 1 1 d . . . . .
C2 C 0.42256(18) 0.2496(2) 0.53892(19) 0.0124(3) Uani 1 1 d . . . . .
H2 H 0.487320 0.350497 0.531221 0.015 Uiso 1 1 calc R U . . .
C3 C 0.28605(19) 0.1076(2) 0.42034(19) 0.0142(3) Uani 1 1 d . . . . .
H3 H 0.243701 0.096435 0.319097 0.017 Uiso 1 1 calc R U . . .
C4 C 0.22320(19) -0.0152(2) 0.4784(2) 0.0155(3) Uani 1 1 d . . . . .
H4 H 0.130945 -0.122410 0.423120 0.019 Uiso 1 1 calc R U . . .
C5 C 0.32172(19) 0.0495(2) 0.6330(2) 0.0143(3) Uani 1 1 d . . . . .
H5 H 0.307775 -0.006946 0.699465 0.017 Uiso 1 1 calc R U . . .
C6 C 0.5829(2) 0.3174(2) 0.82374(19) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.64033(19) 0.5190(2) 0.88383(18) 0.0133(3) Uani 1 1 d . . . . .
C8 C 0.7998(2) 0.6050(3) 1.0005(2) 0.0205(4) Uani 1 1 d . . . . .
H8 H 0.866023 0.535488 1.041268 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8610(2) 0.7919(3) 1.0563(2) 0.0256(4) Uani 1 1 d . . . . .
H9 H 0.971202 0.849933 1.133650 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7628(2) 0.8947(2) 1.0003(2) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.806477 1.022582 1.038001 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6012(2) 0.8114(2) 0.8897(2) 0.0200(3) Uani 1 1 d . . . . .
H11 H 0.531876 0.882795 0.854025 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5397(2) 0.6233(2) 0.83030(19) 0.0156(3) Uani 1 1 d . . . . .
H12 H 0.429122 0.566066 0.753348 0.019 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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 180.0 . 2_656 ?
C1 Fe1 C5 139.41(6) . 2_656 ?
C1 Fe1 C5 40.59(6) 2_656 2_656 ?
C1 Fe1 C5 40.59(6) . . ?
C1 Fe1 C5 139.41(6) 2_656 . ?
C5 Fe1 C5 180.0 2_656 . ?
C1 Fe1 C2 40.03(6) . . ?
C1 Fe1 C2 139.97(6) 2_656 . ?
C5 Fe1 C2 112.84(6) 2_656 . ?
C5 Fe1 C2 67.16(6) . . ?
C1 Fe1 C2 139.97(6) . 2_656 ?
C1 Fe1 C2 40.03(6) 2_656 2_656 ?
C5 Fe1 C2 67.16(6) 2_656 2_656 ?
C5 Fe1 C2 112.84(6) . 2_656 ?
C2 Fe1 C2 180.0 . 2_656 ?
C1 Fe1 C4 112.94(6) . 2_656 ?
C1 Fe1 C4 67.06(6) 2_656 2_656 ?
C5 Fe1 C4 39.61(7) 2_656 2_656 ?
C5 Fe1 C4 140.39(7) . 2_656 ?
C2 Fe1 C4 113.76(6) . 2_656 ?
C2 Fe1 C4 66.24(6) 2_656 2_656 ?
C1 Fe1 C4 67.06(6) . . ?
C1 Fe1 C4 112.94(6) 2_656 . ?
C5 Fe1 C4 140.39(7) 2_656 . ?
C5 Fe1 C4 39.61(7) . . ?
C2 Fe1 C4 66.24(6) . . ?
C2 Fe1 C4 113.76(6) 2_656 . ?
C4 Fe1 C4 180.0 2_656 . ?
C1 Fe1 C3 113.30(6) . 2_656 ?
C1 Fe1 C3 66.70(6) 2_656 2_656 ?
C5 Fe1 C3 66.47(6) 2_656 2_656 ?
C5 Fe1 C3 113.53(6) . 2_656 ?
C2 Fe1 C3 140.76(6) . 2_656 ?
C2 Fe1 C3 39.24(6) 2_656 2_656 ?
C4 Fe1 C3 39.23(6) 2_656 2_656 ?
C4 Fe1 C3 140.77(6) . 2_656 ?
C1 Fe1 C3 66.70(6) . . ?
C1 Fe1 C3 113.30(6) 2_656 . ?
C5 Fe1 C3 113.53(6) 2_656 . ?
C5 Fe1 C3 66.47(6) . . ?
C2 Fe1 C3 39.24(6) . . ?
C2 Fe1 C3 140.76(6) 2_656 . ?
C4 Fe1 C3 140.76(6) 2_656 . ?
C4 Fe1 C3 39.24(6) . . ?
C3 Fe1 C3 180.0 2_656 . ?
F3 Sb1 F3 180.00(9) 2_566 . ?
F3 Sb1 F1 90.77(6) 2_566 2_566 ?
F3 Sb1 F1 89.22(6) . 2_566 ?
F3 Sb1 F1 89.22(6) 2_566 . ?
F3 Sb1 F1 90.78(5) . . ?
F1 Sb1 F1 180.0 2_566 . ?
F3 Sb1 F2 89.96(5) 2_566 2_566 ?
F3 Sb1 F2 90.04(5) . 2_566 ?
F1 Sb1 F2 89.33(5) 2_566 2_566 ?
F1 Sb1 F2 90.67(5) . 2_566 ?
F3 Sb1 F2 90.04(5) 2_566 . ?
F3 Sb1 F2 89.96(5) . . ?
F1 Sb1 F2 90.67(5) 2_566 . ?
F1 Sb1 F2 89.33(5) . . ?
F2 Sb1 F2 180.0 2_566 . ?
C2 C1 C5 107.32(14) . . ?
C2 C1 C6 129.01(13) . . ?
C5 C1 C6 123.48(14) . . ?
C2 C1 Fe1 71.10(9) . . ?
C5 C1 Fe1 69.76(9) . . ?
C6 C1 Fe1 120.56(10) . . ?
C3 C2 C1 108.24(13) . . ?
C3 C2 Fe1 71.24(8) . . ?
C1 C2 Fe1 68.87(8) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.6 . . ?
C2 C3 C4 108.28(14) . . ?
C2 C3 Fe1 69.52(8) . . ?
C4 C3 Fe1 69.99(8) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 126.2 . . ?
C5 C4 C3 108.12(13) . . ?
C5 C4 Fe1 68.67(8) . . ?
C3 C4 Fe1 70.78(8) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 108.05(13) . . ?
C4 C5 Fe1 71.72(9) . . ?
C1 C5 Fe1 69.65(9) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 124.3 . . ?
O1 C6 C7 122.33(15) . . ?
O1 C6 C1 118.75(14) . . ?
C7 C6 C1 118.91(13) . . ?
C12 C7 C8 119.67(15) . . ?
C12 C7 C6 122.41(14) . . ?
C8 C7 C6 117.91(14) . . ?
C9 C8 C7 119.74(16) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.42(16) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.00(16) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.23(15) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.85(15) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 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
Fe1 C1 2.0643(16) . ?
Fe1 C1 2.0643(16) 2_656 ?
Fe1 C5 2.0658(15) 2_656 ?
Fe1 C5 2.0659(15) . ?
Fe1 C2 2.0938(14) . ?
Fe1 C2 2.0938(14) 2_656 ?
Fe1 C4 2.1059(14) 2_656 ?
Fe1 C4 2.1059(14) . ?
Fe1 C3 2.1162(14) 2_656 ?
Fe1 C3 2.1162(14) . ?
O1 C6 1.2149(19) . ?
Sb1 F3 1.8712(9) 2_566 ?
Sb1 F3 1.8712(9) . ?
Sb1 F1 1.8717(11) 2_566 ?
Sb1 F1 1.8717(11) . ?
Sb1 F2 1.8736(9) 2_566 ?
Sb1 F2 1.8736(9) . ?
C1 C2 1.424(2) . ?
C1 C5 1.433(2) . ?
C1 C6 1.500(2) . ?
C2 C3 1.414(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.486(2) . ?
C7 C12 1.391(2) . ?
C7 C8 1.397(2) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
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
C5 C1 C2 C3 -0.04(17) . . . . ?
C6 C1 C2 C3 175.11(14) . . . . ?
Fe1 C1 C2 C3 60.64(10) . . . . ?
C5 C1 C2 Fe1 -60.67(10) . . . . ?
C6 C1 C2 Fe1 114.47(15) . . . . ?
C1 C2 C3 C4 0.31(17) . . . . ?
Fe1 C2 C3 C4 59.47(11) . . . . ?
C1 C2 C3 Fe1 -59.15(10) . . . . ?
C2 C3 C4 C5 -0.47(17) . . . . ?
Fe1 C3 C4 C5 58.70(10) . . . . ?
C2 C3 C4 Fe1 -59.18(10) . . . . ?
C3 C4 C5 C1 0.45(17) . . . . ?
Fe1 C4 C5 C1 60.47(10) . . . . ?
C3 C4 C5 Fe1 -60.02(11) . . . . ?
C2 C1 C5 C4 -0.26(17) . . . . ?
C6 C1 C5 C4 -175.73(13) . . . . ?
Fe1 C1 C5 C4 -61.79(11) . . . . ?
C2 C1 C5 Fe1 61.53(10) . . . . ?
C6 C1 C5 Fe1 -113.94(14) . . . . ?
C2 C1 C6 O1 -143.10(16) . . . . ?
C5 C1 C6 O1 31.3(2) . . . . ?
Fe1 C1 C6 O1 -53.44(18) . . . . ?
C2 C1 C6 C7 35.6(2) . . . . ?
C5 C1 C6 C7 -149.99(14) . . . . ?
Fe1 C1 C6 C7 125.24(12) . . . . ?
O1 C6 C7 C12 -162.35(16) . . . . ?
C1 C6 C7 C12 19.0(2) . . . . ?
O1 C6 C7 C8 16.3(2) . . . . ?
C1 C6 C7 C8 -162.29(15) . . . . ?
C12 C7 C8 C9 -3.3(3) . . . . ?
C6 C7 C8 C9 177.99(16) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C12 -2.3(3) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C8 C7 C12 C11 2.1(2) . . . . ?
C6 C7 C12 C11 -179.29(15) . . . . ?
