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#$Date: 2023-05-05 04:51:52 +0300 (Fri, 05 May 2023) $
#$Revision: 283261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711946.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_7711946
loop_
_publ_author_name
'Schulz, Jiří'
'Antala, Jakub'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Beyond phosphorus: synthesis, reactivity, coordination behaviour and
 catalytic properties of 1,1'-bis(diphenylstibino)ferrocene.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1198
_journal_page_last               1211
_journal_paper_doi               10.1039/d2dt03770j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C34 H28 F4 Fe Sb2, C H Cl3'
_chemical_formula_sum            'C35 H29 Cl3 F4 Fe Sb2'
_chemical_formula_weight         931.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4241(11)
_cell_length_b                   8.5633(3)
_cell_length_c                   16.9344(7)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.50
_cell_volume                     3404.9(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.502
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²+10.2334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3771
_reflns_number_total             3898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03770j3.cif
_cod_data_source_block           ja65
_cod_depositor_comments
'Adding full bibliography for 7711945--7711966.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711946
_shelx_shelxl_version_number     2017/1
_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   0.578
_shelx_estimated_absorpt_t_max   0.741
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-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
Sb1 Sb 0.41914(2) 0.26117(2) 0.34165(2) 0.01768(6) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.000000 0.500000 0.01617(9) Uani 1 2 d S . P . .
F1 F 0.42416(6) 0.09455(15) 0.26311(7) 0.0241(3) Uani 1 1 d . . . . .
F2 F 0.41632(6) 0.42127(15) 0.42452(7) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.49473(9) 0.1808(2) 0.42009(12) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.51929(9) 0.2339(2) 0.50234(14) 0.0210(4) Uani 1 1 d . . . . .
H2 H 0.504619 0.313503 0.529854 0.025 Uiso 1 1 calc R U . . .
C3 C 0.56968(9) 0.1455(3) 0.53534(14) 0.0238(4) Uani 1 1 d . . . . .
H3 H 0.594656 0.155788 0.589089 0.029 Uiso 1 1 calc R U . . .
C4 C 0.57632(9) 0.0392(3) 0.47423(14) 0.0237(4) Uani 1 1 d . . . . .
H4 H 0.606615 -0.033421 0.480211 0.028 Uiso 1 1 calc R U . . .
C5 C 0.53003(9) 0.0595(2) 0.40254(13) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.523736 0.003169 0.352491 0.026 Uiso 1 1 calc R U . . .
C11 C 0.42004(9) 0.4346(2) 0.25449(12) 0.0192(4) Uani 1 1 d . . . . .
C12 C 0.42294(10) 0.5916(3) 0.27685(14) 0.0268(4) Uani 1 1 d . . . . .
H12 H 0.425038 0.620329 0.331786 0.032 Uiso 1 1 calc R U . . .
C13 C 0.42274(11) 0.7059(3) 0.21863(17) 0.0332(5) Uani 1 1 d . . . . .
H13 H 0.424689 0.813107 0.233566 0.040 Uiso 1 1 calc R U . . .
C14 C 0.41970(11) 0.6630(3) 0.13865(16) 0.0324(5) Uani 1 1 d . . . . .
H14 H 0.419306 0.741273 0.098765 0.039 Uiso 1 1 calc R U . . .
C15 C 0.41723(10) 0.5081(3) 0.11642(14) 0.0299(5) Uani 1 1 d . . . . .
H15 H 0.415432 0.479992 0.061485 0.036 Uiso 1 1 calc R U . . .
C16 C 0.41736(10) 0.3924(3) 0.17416(13) 0.0245(4) Uani 1 1 d . . . . .
H16 H 0.415636 0.285423 0.158863 0.029 Uiso 1 1 calc R U . . .
C17 C 0.33847(9) 0.1784(3) 0.34436(13) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.31434(11) 0.0514(4) 0.29668(18) 0.0441(7) Uani 1 1 d . . . . .
H18 H 0.334922 -0.002128 0.264852 0.053 Uiso 1 1 calc R U . . .
C19 C 0.25983(14) 0.0027(5) 0.2957(2) 0.0650(11) Uani 1 1 d . . . . .
H19 H 0.243388 -0.085165 0.263603 0.078 Uiso 1 1 calc R U . . .
C20 C 0.22955(12) 0.0812(5) 0.34086(19) 0.0519(8) Uani 1 1 d . . . . .
H20 H 0.191954 0.049065 0.338756 0.062 Uiso 1 1 calc R U . . .
C21 C 0.25353(12) 0.2054(4) 0.38877(17) 0.0410(6) Uani 1 1 d . . . . .
H21 H 0.232604 0.258373 0.420328 0.049 Uiso 1 1 calc R U . . .
C22 C 0.30836(12) 0.2549(3) 0.39166(16) 0.0322(5) Uani 1 1 d . . . . .
H22 H 0.325083 0.340238 0.425659 0.039 Uiso 1 1 calc R U . . .
C1S C 0.2626(3) -0.1943(13) 0.4946(7) 0.092(4) Uani 0.5 1 d . . P A -1
H1S H 0.257530 -0.102158 0.457009 0.110 Uiso 0.5 1 calc R U P A -1
Cl1S Cl 0.29958(11) -0.1333(3) 0.59034(17) 0.0824(6) Uani 0.5 1 d . . P A -1
Cl2S Cl 0.30223(13) -0.3401(3) 0.4568(2) 0.0934(8) Uani 0.5 1 d . . P A -1
Cl2D Cl 0.19628(12) -0.2678(7) 0.4888(3) 0.159(2) Uani 0.5 1 d . . 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'
Sb Sb -0.5866 1.5461 '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'
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
F2 Sb1 F1 177.22(5) . . ?
F2 Sb1 C1 88.52(7) . . ?
F1 Sb1 C1 88.99(7) . . ?
F2 Sb1 C11 91.01(7) . . ?
F1 Sb1 C11 91.32(7) . . ?
C1 Sb1 C11 120.39(8) . . ?
F2 Sb1 C17 90.13(7) . . ?
F1 Sb1 C17 90.20(7) . . ?
C1 Sb1 C17 123.22(8) . . ?
C11 Sb1 C17 116.40(8) . . ?
C1 Fe1 C1 180.0 5_656 . ?
C1 Fe1 C5 138.92(8) 5_656 . ?
C1 Fe1 C5 41.08(8) . . ?
C1 Fe1 C5 41.08(8) 5_656 5_656 ?
C1 Fe1 C5 138.92(8) . 5_656 ?
C5 Fe1 C5 180.0 . 5_656 ?
C1 Fe1 C2 139.08(8) 5_656 . ?
C1 Fe1 C2 40.92(8) . . ?
C5 Fe1 C2 69.02(9) . . ?
C5 Fe1 C2 110.98(9) 5_656 . ?
C1 Fe1 C2 40.92(8) 5_656 5_656 ?
C1 Fe1 C2 139.08(8) . 5_656 ?
C5 Fe1 C2 110.98(9) . 5_656 ?
C5 Fe1 C2 69.02(9) 5_656 5_656 ?
C2 Fe1 C2 180.0 . 5_656 ?
C1 Fe1 C4 68.29(8) 5_656 5_656 ?
C1 Fe1 C4 111.71(8) . 5_656 ?
C5 Fe1 C4 139.39(8) . 5_656 ?
C5 Fe1 C4 40.61(8) 5_656 5_656 ?
C2 Fe1 C4 111.79(9) . 5_656 ?
C2 Fe1 C4 68.21(9) 5_656 5_656 ?
C1 Fe1 C4 111.71(8) 5_656 . ?
C1 Fe1 C4 68.29(8) . . ?
C5 Fe1 C4 40.61(8) . . ?
C5 Fe1 C4 139.39(8) 5_656 . ?
C2 Fe1 C4 68.21(9) . . ?
C2 Fe1 C4 111.79(9) 5_656 . ?
C4 Fe1 C4 180.0 5_656 . ?
C1 Fe1 C3 68.25(8) 5_656 5_656 ?
C1 Fe1 C3 111.75(8) . 5_656 ?
C5 Fe1 C3 111.53(9) . 5_656 ?
C5 Fe1 C3 68.47(9) 5_656 5_656 ?
C2 Fe1 C3 139.59(9) . 5_656 ?
C2 Fe1 C3 40.41(9) 5_656 5_656 ?
C4 Fe1 C3 40.39(9) 5_656 5_656 ?
C4 Fe1 C3 139.61(9) . 5_656 ?
C1 Fe1 C3 111.75(8) 5_656 . ?
C1 Fe1 C3 68.25(8) . . ?
C5 Fe1 C3 68.47(9) . . ?
C5 Fe1 C3 111.53(9) 5_656 . ?
C2 Fe1 C3 40.41(9) . . ?
C2 Fe1 C3 139.59(9) 5_656 . ?
C4 Fe1 C3 139.61(9) 5_656 . ?
C4 Fe1 C3 40.39(9) . . ?
C3 Fe1 C3 180.0 5_656 . ?
C2 C1 C5 108.50(18) . . ?
C2 C1 Fe1 70.22(11) . . ?
C5 C1 Fe1 69.81(11) . . ?
C2 C1 Sb1 125.41(15) . . ?
C5 C1 Sb1 126.05(15) . . ?
Fe1 C1 Sb1 124.08(10) . . ?
C3 C2 C1 107.42(19) . . ?
C3 C2 Fe1 70.00(12) . . ?
C1 C2 Fe1 68.86(11) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe1 C2 H2 126.4 . . ?
C4 C3 C2 108.35(19) . . ?
C4 C3 Fe1 69.62(12) . . ?
C2 C3 Fe1 69.59(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.5 . . ?
C3 C4 C5 108.64(19) . . ?
C3 C4 Fe1 69.99(12) . . ?
C5 C4 Fe1 69.35(12) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 107.08(18) . . ?
C4 C5 Fe1 70.04(12) . . ?
C1 C5 Fe1 69.10(11) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe1 C5 H5 126.0 . . ?
C16 C11 C12 120.1(2) . . ?
C16 C11 Sb1 119.80(16) . . ?
C12 C11 Sb1 120.09(15) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C18 C17 C22 119.9(2) . . ?
C18 C17 Sb1 120.12(17) . . ?
C22 C17 Sb1 119.99(18) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.5(3) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
Cl1S C1S Cl2D 114.4(6) . . ?
Cl1S C1S Cl2S 110.7(4) . . ?
Cl2D C1S Cl2S 108.5(7) . . ?
Cl1S C1S H1S 107.7 . . ?
Cl2D C1S H1S 107.7 . . ?
Cl2S C1S H1S 107.7 . . ?
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
Sb1 F2 1.9766(12) . ?
Sb1 F1 1.9773(12) . ?
Sb1 C1 2.073(2) . ?
Sb1 C11 2.098(2) . ?
Sb1 C17 2.106(2) . ?
Fe1 C1 2.0370(19) 5_656 ?
Fe1 C1 2.0370(19) . ?
Fe1 C5 2.047(2) . ?
Fe1 C5 2.047(2) 5_656 ?
Fe1 C2 2.055(2) . ?
Fe1 C2 2.055(2) 5_656 ?
Fe1 C4 2.056(2) 5_656 ?
Fe1 C4 2.056(2) . ?
Fe1 C3 2.061(2) 5_656 ?
Fe1 C3 2.061(2) . ?
C1 C2 1.430(3) . ?
C1 C5 1.433(3) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C11 C16 1.392(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 C22 1.391(3) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C1S Cl1S 1.706(13) . ?
C1S Cl2D 1.714(9) . ?
C1S Cl2S 1.803(12) . ?
C1S H1S 1.0000 . ?
