#------------------------------------------------------------------------------
#$Date: 2017-09-29 02:06:18 +0300 (Fri, 29 Sep 2017) $
#$Revision: 201464 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/64/4126499.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_4126499
loop_
_publ_author_name
'Wang, Guocang'
'Ceylan, Yavuz S.'
'Cundari, Thomas R.'
'Dias, H. V. Rasika'
_publ_section_title
;
 Heterobimetallic Silver--Iron Complexes Involving Fe(CO)5 Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08595
_journal_year                    2017
_chemical_formula_moiety         'C37 H12 Ag B F24 Fe O5'
_chemical_formula_sum            'C37 H12 Ag B F24 Fe O5'
_chemical_formula_weight         1167.00
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 132.3170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7843(11)
_cell_length_b                   13.4060(6)
_cell_length_c                   17.1448(14)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      34.62
_cell_measurement_theta_min      2.96
_cell_volume                     4042.2(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      102.68
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.956
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0554 before and 0.0439 after correction. The Ratio of minimum to maximum transmission is 0.8211. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       rod
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0293
_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)+(0.0411P)²+9.6208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3994
_reflns_number_total             4420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08595_si_002.cif
_cod_data_source_block           rad427a_a
_cod_database_code               4126499
_shelx_shelxl_version_number     2014/7
_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   0.916
_shelx_estimated_absorpt_t_min   0.697
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ag Ag 0.5000 0.60913(2) 0.7500 0.02667(8) Uani 1 2 d S T P
Fe Fe 0.5000 0.80471(3) 0.7500 0.01748(10) Uani 1 2 d S T P
F1 F 0.22820(10) 0.66838(13) 0.51886(16) 0.0495(4) Uani 1 1 d . . .
F2 F 0.25520(10) 0.55533(17) 0.62694(13) 0.0551(5) Uani 1 1 d . . .
F3 F 0.18350(9) 0.52367(16) 0.46297(15) 0.0533(5) Uani 1 1 d . . .
F4 F 0.32113(9) 0.62315(13) 0.33265(12) 0.0418(4) Uani 1 1 d . . .
F5 F 0.38032(10) 0.48540(11) 0.36651(12) 0.0385(4) Uani 1 1 d . . .
F6 F 0.44327(8) 0.61671(11) 0.45337(12) 0.0322(3) Uani 1 1 d . . .
F7 F 0.74301(9) 0.16780(16) 0.90351(12) 0.0570(5) Uani 1 1 d . . .
F8 F 0.73636(10) 0.18998(16) 0.77351(18) 0.0641(6) Uani 1 1 d . . .
F9 F 0.70408(9) 0.05267(12) 0.79159(14) 0.0500(5) Uani 1 1 d . . .
F10 F 0.45334(9) 0.10523(11) 0.41870(11) 0.0344(3) Uani 1 1 d . . .
F11 F 0.40981(10) 0.04008(13) 0.48224(14) 0.0477(4) Uani 1 1 d . . .
F12 F 0.36791(11) 0.18157(17) 0.40526(14) 0.0778(8) Uani 1 1 d . . .
O1 O 0.5000 1.02610(19) 0.7500 0.0418(6) Uani 1 2 d S T P
O2 O 0.36313(11) 0.76266(19) 0.71677(16) 0.0469(5) Uani 1 1 d . . .
O3 O 0.40703(9) 0.78830(13) 0.51980(13) 0.0299(4) Uani 1 1 d . . .
C1 C 0.5000 0.9428(2) 0.7500 0.0269(7) Uani 1 2 d S T P
C2 C 0.41561(13) 0.77695(19) 0.72945(18) 0.0289(5) Uani 1 1 d . . .
C2AA C 0.43265(11) 0.48173(14) 0.57636(15) 0.0145(4) Uani 1 1 d . . .
H2AA H 0.4737 0.4626 0.5819 0.017 Uiso 1 1 calc R . .
C3 C 0.44257(12) 0.79314(16) 0.60773(18) 0.0218(4) Uani 1 1 d . . .
C4 C 0.43213(10) 0.44910(13) 0.65391(14) 0.0131(3) Uani 1 1 d . . .
C5 C 0.37131(11) 0.48446(14) 0.64334(15) 0.0152(4) Uani 1 1 d . . .
H5 H 0.3697 0.4676 0.6956 0.018 Uiso 1 1 calc R . .
C6 C 0.31362(11) 0.54351(15) 0.55814(15) 0.0167(4) Uani 1 1 d . . .
C7 C 0.31454(11) 0.57214(15) 0.48099(15) 0.0170(4) Uani 1 1 d . . .
H7 H 0.2748 0.6118 0.4227 0.020 Uiso 1 1 calc R . .
C8 C 0.37491(11) 0.54121(14) 0.49158(15) 0.0159(4) Uani 1 1 d . . .
C9 C 0.24583(12) 0.57137(18) 0.54335(17) 0.0245(4) Uani 1 1 d . . .
C10 C 0.37891(13) 0.56693(17) 0.41023(17) 0.0238(4) Uani 1 1 d . . .
C11 C 0.52783(11) 0.29855(14) 0.70745(15) 0.0140(4) Uani 1 1 d . . .
C12 C 0.60216(11) 0.26229(15) 0.77002(15) 0.0166(4) Uani 1 1 d . . .
H12 H 0.6410 0.2897 0.8383 0.020 Uiso 1 1 calc R . .
C13 C 0.62050(12) 0.18682(15) 0.73438(16) 0.0189(4) Uani 1 1 d . . .
C14 C 0.56593(12) 0.14433(15) 0.63624(17) 0.0207(4) Uani 1 1 d . . .
H14 H 0.5789 0.0935 0.6120 0.025 Uiso 1 1 calc R . .
C15 C 0.49132(12) 0.17793(15) 0.57356(16) 0.0195(4) Uani 1 1 d . . .
C16 C 0.47298(11) 0.25347(15) 0.60845(15) 0.0164(4) Uani 1 1 d . . .
H16 H 0.4217 0.2753 0.5639 0.020 Uiso 1 1 calc R . .
C17 C 0.70083(13) 0.15073(18) 0.80141(19) 0.0274(5) Uani 1 1 d . . .
C18 C 0.43048(13) 0.12777(18) 0.47041(19) 0.0292(5) Uani 1 1 d . . .
B B 0.5000 0.3758(2) 0.7500 0.0129(5) Uani 1 2 d S T P
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
C4 Ag Fe 148.42(4) . .
C4 Ag Fe 148.42(4) 2_656 .
C4 Ag C4 63.15(8) . 2_656
C1 Fe Ag 180.0 . .
C2 Fe Ag 78.25(8) 2_656 .
C2 Fe Ag 78.25(8) . .
C2 Fe C1 101.75(8) . .
C2 Fe C1 101.75(8) 2_656 .
C2 Fe C2 156.50(16) 2_656 .
C2 Fe C3 89.34(10) . .
C2 Fe C3 88.68(10) 2_656 .
C2 Fe C3 88.68(10) . 2_656
C2 Fe C3 89.34(10) 2_656 2_656
C3 Fe Ag 85.14(7) . .
C3 Fe Ag 85.14(7) 2_656 .
C3 Fe C1 94.86(7) 2_656 .
C3 Fe C1 94.86(7) . .
C3 Fe C3 170.28(14) . 2_656
O1 C1 Fe 180.0 . .
O2 C2 Fe 178.0(2) . .
C4 C2AA H2AA 118.9 . .
C8 C2AA H2AA 118.9 . .
C8 C2AA C4 122.23(17) . .
O3 C3 Fe 178.4(2) . .
C2AA C4 Ag 86.78(11) . .
C2AA C4 C5 115.70(17) . .
C2AA C4 B 120.35(14) . .
C5 C4 Ag 87.02(11) . .
C5 C4 B 123.94(14) . .
B C4 Ag 95.11(12) . .
C4 C5 H5 119.2 . .
C6 C5 C4 121.67(17) . .
C6 C5 H5 119.2 . .
C5 C6 C9 120.38(18) . .
C7 C6 C5 121.22(18) . .
C7 C6 C9 118.24(18) . .
C6 C7 H7 120.9 . .
C8 C7 C6 118.13(18) . .
C8 C7 H7 120.9 . .
C2AA C8 C10 117.76(18) . .
C7 C8 C2AA 120.96(18) . .
C7 C8 C10 121.23(18) . .
F1 C9 C6 111.56(18) . .
F2 C9 F1 106.7(2) . .
F2 C9 F3 107.8(2) . .
F2 C9 C6 113.68(18) . .
F3 C9 F1 104.29(19) . .
F3 C9 C6 112.22(19) . .
F4 C10 F5 107.56(19) . .
F4 C10 F6 107.23(18) . .
F4 C10 C8 113.01(18) . .
F5 C10 F6 105.34(18) . .
F5 C10 C8 111.96(18) . .
F6 C10 C8 111.32(18) . .
C12 C11 C16 116.34(17) . .
C12 C11 B 123.91(15) . .
C16 C11 B 119.02(15) . .
C11 C12 H12 119.3 . .
C13 C12 C11 121.49(18) . .
C13 C12 H12 119.3 . .
C12 C13 C17 120.74(19) . .
C14 C13 C12 121.28(19) . .
C14 C13 C17 117.97(19) . .
C13 C14 H14 120.9 . .
C13 C14 C15 118.16(19) . .
C15 C14 H14 120.9 . .
C14 C15 C18 118.94(19) . .
C16 C15 C14 120.70(19) . .
C16 C15 C18 120.28(19) . .
C11 C16 H16 119.0 . .
C15 C16 C11 122.01(18) . .
C15 C16 H16 119.0 . .
F7 C17 F8 107.9(2) . .
F7 C17 F9 106.3(2) . .
F7 C17 C13 113.41(19) . .
F8 C17 F9 103.9(2) . .
F8 C17 C13 112.79(19) . .
F9 C17 C13 111.92(19) . .
F10 C18 C15 112.40(19) . .
F11 C18 F10 104.71(17) . .
F11 C18 C15 112.2(2) . .
F12 C18 F10 106.8(2) . .
F12 C18 F11 106.7(2) . .
F12 C18 C15 113.43(19) . .
C4 B C4 106.6(2) 2_656 .
C11 B C4 110.45(9) . .
C11 B C4 113.88(9) . 2_656
C11 B C4 110.45(9) 2_656 2_656
C11 B C4 113.88(9) 2_656 .
C11 B C11 101.7(2) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag Fe 2.6219(5) .
Ag C4 2.5184(18) 2_656
Ag C4 2.5183(18) .
Fe C1 1.851(3) .
Fe C2 1.827(2) .
Fe C2 1.827(2) 2_656
Fe C3 1.831(2) 2_656
Fe C3 1.831(2) .
F1 C9 1.344(3) .
F2 C9 1.311(3) .
F3 C9 1.325(3) .
F4 C10 1.328(3) .
F5 C10 1.338(3) .
F6 C10 1.346(3) .
F7 C17 1.326(3) .
F8 C17 1.328(3) .
F9 C17 1.334(3) .
F10 C18 1.350(3) .
F11 C18 1.341(3) .
F12 C18 1.321(3) .
O1 C1 1.117(4) .
O2 C2 1.130(3) .
O3 C3 1.129(3) .
C2AA H2AA 0.9500 .
C2AA C4 1.407(3) .
C2AA C8 1.395(3) .
C4 C5 1.413(3) .
C4 B 1.645(3) .
C5 H5 0.9500 .
C5 C6 1.394(3) .
C6 C7 1.392(3) .
C6 C9 1.501(3) .
C7 H7 0.9500 .
C7 C8 1.384(3) .
C8 C10 1.501(3) .
C11 C12 1.400(3) .
C11 C16 1.402(3) .
C11 B 1.641(3) .
C12 H12 0.9500 .
C12 C13 1.395(3) .
C13 C14 1.378(3) .
C13 C17 1.499(3) .
C14 H14 0.9500 .
C14 C15 1.393(3) .
C15 C16 1.387(3) .
C15 C18 1.493(3) .
C16 H16 0.9500 .
B C4 1.644(3) 2_656
B C11 1.641(3) 2_656
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_4
Ag C4 C5 C6 88.26(18) .
Ag C4 B C4 -0.001(0) 2_656
Ag C4 B C11 122.07(14) 2_656
Ag C4 B C11 -124.21(13) .
C2AA C4 C5 C6 3.3(3) .
C2AA C4 B C4 89.25(16) 2_656
C2AA C4 B C11 -148.68(16) 2_656
C2AA C4 B C11 -35.0(2) .
C2AA C8 C10 F4 179.58(19) .
C2AA C8 C10 F5 57.9(3) .
C2AA C8 C10 F6 -59.7(2) .
C4 C2AA C8 C7 1.0(3) .
C4 C2AA C8 C10 -176.62(18) .
C4 C5 C6 C7 -1.6(3) .
C4 C5 C6 C9 173.86(19) .
C5 C4 B C4 -89.85(18) 2_656
C5 C4 B C11 145.94(17) .
C5 C4 B C11 32.2(3) 2_656
C5 C6 C7 C8 -0.7(3) .
C5 C6 C9 F1 135.4(2) .
C5 C6 C9 F2 14.6(3) .
C5 C6 C9 F3 -108.0(2) .
C6 C7 C8 C2AA 1.0(3) .
C6 C7 C8 C10 178.45(19) .
C7 C6 C9 F1 -49.1(3) .
C7 C6 C9 F2 -169.8(2) .
C7 C6 C9 F3 67.5(3) .
C7 C8 C10 F4 2.0(3) .
C7 C8 C10 F5 -119.6(2) .
C7 C8 C10 F6 122.7(2) .
C8 C2AA C4 Ag -88.13(18) .
C8 C2AA C4 C5 -3.0(3) .
C8 C2AA C4 B 177.83(18) .
C9 C6 C7 C8 -176.17(19) .
C11 C12 C13 C14 -0.5(3) .
C11 C12 C13 C17 178.43(19) .
C12 C11 C16 C15 -0.8(3) .
C12 C11 B C4 148.32(17) .
C12 C11 B C4 28.4(3) 2_656
C12 C11 B C11 -90.43(18) 2_656
C12 C13 C14 C15 -0.8(3) .
C12 C13 C17 F7 23.3(3) .
C12 C13 C17 F8 -99.8(3) .
C12 C13 C17 F9 143.5(2) .
C13 C14 C15 C16 1.2(3) .
C13 C14 C15 C18 -175.6(2) .
C14 C13 C17 F7 -157.8(2) .
C14 C13 C17 F8 79.2(3) .
C14 C13 C17 F9 -37.6(3) .
C14 C15 C16 C11 -0.5(3) .
C14 C15 C18 F10 -40.3(3) .
C14 C15 C18 F11 77.4(3) .
C14 C15 C18 F12 -161.6(2) .
C16 C11 C12 C13 1.3(3) .
C16 C11 B C4 -41.8(2) .
C16 C11 B C4 -161.77(16) 2_656
C16 C11 B C11 79.41(16) 2_656
C16 C15 C18 F10 142.9(2) .
C16 C15 C18 F11 -99.4(2) .
C16 C15 C18 F12 21.6(3) .
C17 C13 C14 C15 -179.7(2) .
C18 C15 C16 C11 176.3(2) .
B C4 C5 C6 -177.58(18) .
B C11 C12 C13 171.35(18) .
B C11 C16 C15 -171.39(18) .
