#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304761.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_4304761
loop_
_publ_author_name
'Michael T. Mock'
'Codrina V. Popescu'
'Glenn P. A. Yap'
'William G. Dougherty'
'Charles G. Riordan'
_publ_section_title
;
Monovalent Iron in a Sulfur-Rich Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1889
_journal_page_last               1891
_journal_paper_doi               10.1021/ic7023378
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C23 H38 B Fe O2 S3'
_chemical_formula_weight         509.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.989(4)
_cell_angle_beta                 111.066(4)
_cell_angle_gamma                99.853(4)
_cell_formula_units_Z            2
_cell_length_a                   9.742(3)
_cell_length_b                   11.639(3)
_cell_length_c                   12.428(3)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.58
_cell_volume                     1274.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14101
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.7558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+0.0659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                4696
_reflns_number_total             5757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7023378-file001_4.cif
_cod_data_source_block           char161
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304761
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.43353(4) 0.18684(3) 0.19507(3) 0.01836(13) Uani 1 1 d . . .
B B 0.6476(3) 0.2528(3) 0.4965(2) 0.0174(6) Uani 1 1 d . . .
O1 O 0.1710(2) -0.0011(2) 0.04661(19) 0.0339(5) Uani 1 1 d . . .
O2 O 0.2987(3) 0.3089(2) 0.00425(19) 0.0389(6) Uani 1 1 d . . .
S1 S 0.35564(7) 0.27719(6) 0.33501(5) 0.01835(16) Uani 1 1 d . . .
S2 S 0.52162(7) 0.04909(6) 0.31148(5) 0.01751(16) Uani 1 1 d . . .
S3 S 0.67183(7) 0.31330(6) 0.28310(5) 0.01727(16) Uani 1 1 d . . .
C1 C 0.8440(3) 0.2244(2) 0.7029(2) 0.0213(6) Uani 1 1 d . . .
H1A H 0.8593 0.1570 0.6626 0.026 Uiso 1 1 calc R . .
C2 C 0.9217(3) 0.2560(3) 0.8242(2) 0.0261(6) Uani 1 1 d . . .
H2A H 0.9875 0.2095 0.8648 0.031 Uiso 1 1 calc R . .
C3 C 0.9037(3) 0.3542(3) 0.8854(2) 0.0265(6) Uani 1 1 d . . .
H3A H 0.9565 0.3756 0.9679 0.032 Uiso 1 1 calc R . .
C4 C 0.8075(3) 0.4211(3) 0.8246(2) 0.0241(6) Uani 1 1 d . . .
H4A H 0.7939 0.4890 0.8656 0.029 Uiso 1 1 calc R . .
C5 C 0.7302(3) 0.3889(2) 0.7031(2) 0.0196(5) Uani 1 1 d . . .
H5A H 0.6662 0.4368 0.6631 0.024 Uiso 1 1 calc R . .
C6 C 0.7436(3) 0.2892(2) 0.6386(2) 0.0181(5) Uani 1 1 d . . .
C7 C 0.4669(3) 0.2407(3) 0.4740(2) 0.0200(5) Uani 1 1 d . . .
H7A H 0.4595 0.2937 0.5384 0.024 Uiso 1 1 calc R . .
H7B H 0.4231 0.1584 0.4769 0.024 Uiso 1 1 calc R . .
C8 C 0.1567(3) 0.2215(2) 0.3149(2) 0.0192(5) Uani 1 1 d . . .
C9 C 0.1286(3) 0.2916(3) 0.4134(3) 0.0267(6) Uani 1 1 d . . .
H9A H 0.0212 0.2701 0.3999 0.040 Uiso 1 1 calc R . .
H9B H 0.1580 0.3767 0.4145 0.040 Uiso 1 1 calc R . .
H9C H 0.1886 0.2728 0.4888 0.040 Uiso 1 1 calc R . .
C10 C 0.0603(3) 0.2488(3) 0.1966(2) 0.0254(6) Uani 1 1 d . . .
H10A H -0.0467 0.2264 0.1841 0.038 Uiso 1 1 calc R . .
H10B H 0.0779 0.2036 0.1336 0.038 Uiso 1 1 calc R . .
H10C H 0.0881 0.3337 0.1964 0.038 Uiso 1 1 calc R . .
C11 C 0.1212(3) 0.0892(3) 0.3157(3) 0.0252(6) Uani 1 1 d . . .
H11A H 0.0137 0.0622 0.3001 0.038 Uiso 1 1 calc R . .
H11B H 0.1819 0.0738 0.3926 0.038 Uiso 1 1 calc R . .
H11C H 0.1451 0.0463 0.2550 0.038 Uiso 1 1 calc R . .
C12 C 0.6778(3) 0.1273(2) 0.4447(2) 0.0196(5) Uani 1 1 d . . .
H12A H 0.6937 0.0759 0.5048 0.024 Uiso 1 1 calc R . .
H12B H 0.7710 0.1444 0.4286 0.024 Uiso 1 1 calc R . .
C13 C 0.6010(3) -0.0507(2) 0.2344(2) 0.0197(5) Uani 1 1 d . . .
C14 C 0.7099(4) -0.1079(3) 0.3229(3) 0.0286(7) Uani 1 1 d . . .
H14A H 0.7483 -0.1626 0.2816 0.043 Uiso 1 1 calc R . .
H14B H 0.6568 -0.1517 0.3650 0.043 Uiso 1 1 calc R . .
H14C H 0.7944 -0.0462 0.3790 0.043 Uiso 1 1 calc R . .
C15 C 0.6806(4) 0.0185(3) 0.1684(3) 0.0270(6) Uani 1 1 d . . .
H15A H 0.7249 -0.0342 0.1305 0.040 Uiso 1 1 calc R . .
H15B H 0.7605 0.0840 0.2234 0.040 Uiso 1 1 calc R . .
H15C H 0.6076 0.0503 0.1087 0.040 Uiso 1 1 calc R . .
C16 C 0.4667(4) -0.1478(3) 0.1503(3) 0.0307(7) Uani 1 1 d . . .
H16A H 0.5030 -0.2054 0.1103 0.046 Uiso 1 1 calc R . .
H16B H 0.3972 -0.1121 0.0921 0.046 Uiso 1 1 calc R . .
H16C H 0.4139 -0.1880 0.1946 0.046 Uiso 1 1 calc R . .
C17 C 0.7091(3) 0.3605(2) 0.4372(2) 0.0184(5) Uani 1 1 d . . .
H17A H 0.8193 0.3902 0.4808 0.022 Uiso 1 1 calc R . .
H17B H 0.6599 0.4269 0.4448 0.022 Uiso 1 1 calc R . .
C18 C 0.7077(3) 0.4531(2) 0.2272(2) 0.0186(5) Uani 1 1 d . . .
C19 C 0.8693(3) 0.5198(3) 0.3041(2) 0.0252(6) Uani 1 1 d . . .
H19A H 0.8952 0.5912 0.2736 0.038 Uiso 1 1 calc R . .
H19B H 0.9390 0.4686 0.3033 0.038 Uiso 1 1 calc R . .
H19C H 0.8771 0.5425 0.3846 0.038 Uiso 1 1 calc R . .
C20 C 0.6968(3) 0.4152(3) 0.1019(2) 0.0256(6) Uani 1 1 d . . .
H20A H 0.7295 0.4853 0.0722 0.038 Uiso 1 1 calc R . .
H20B H 0.5921 0.3766 0.0514 0.038 Uiso 1 1 calc R . .
H20C H 0.7619 0.3597 0.1020 0.038 Uiso 1 1 calc R . .
C21 C 0.5960(3) 0.5292(3) 0.2298(2) 0.0246(6) Uani 1 1 d . . .
H21A H 0.6166 0.6002 0.1971 0.037 Uiso 1 1 calc R . .
H21B H 0.6064 0.5527 0.3109 0.037 Uiso 1 1 calc R . .
H21C H 0.4929 0.4836 0.1830 0.037 Uiso 1 1 calc R . .
C22 C 0.2759(3) 0.0701(3) 0.1072(2) 0.0251(6) Uani 1 1 d . . .
C23 C 0.3585(3) 0.2652(3) 0.0822(3) 0.0269(6) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'
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
C23 Fe C22 83.96(14) . . ?
C23 Fe S3 96.99(10) . . ?
C22 Fe S3 164.59(10) . . ?
C23 Fe S2 167.56(11) . . ?
C22 Fe S2 87.02(10) . . ?
S3 Fe S2 89.45(3) . . ?
C23 Fe S1 98.50(11) . . ?
C22 Fe S1 104.29(10) . . ?
S3 Fe S1 90.81(3) . . ?
S2 Fe S1 92.01(3) . . ?
C6 B C12 110.3(2) . . ?
C6 B C17 106.9(2) . . ?
C12 B C17 109.4(2) . . ?
C6 B C7 107.1(2) . . ?
C12 B C7 111.3(2) . . ?
C17 B C7 111.7(2) . . ?
C7 S1 C8 105.02(13) . . ?
C7 S1 Fe 105.81(9) . . ?
C8 S1 Fe 115.93(9) . . ?
C12 S2 C13 105.97(13) . . ?
C12 S2 Fe 108.77(9) . . ?
C13 S2 Fe 109.19(9) . . ?
C17 S3 C18 105.01(12) . . ?
C17 S3 Fe 108.43(9) . . ?
C18 S3 Fe 118.59(9) . . ?
C2 C1 C6 122.1(3) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 C4 118.9(3) . . ?
C3 C4 C5 120.2(3) . . ?
C6 C5 C4 122.5(3) . . ?
C5 C6 C1 115.7(2) . . ?
C5 C6 B 120.9(2) . . ?
C1 C6 B 123.4(2) . . ?
B C7 S1 113.85(18) . . ?
C11 C8 C9 110.7(2) . . ?
C11 C8 C10 110.7(2) . . ?
C9 C8 C10 109.5(2) . . ?
C11 C8 S1 111.96(19) . . ?
C9 C8 S1 107.80(19) . . ?
C10 C8 S1 106.01(19) . . ?
B C12 S2 112.04(18) . . ?
C15 C13 C14 110.6(2) . . ?
C15 C13 C16 111.2(2) . . ?
C14 C13 C16 108.9(2) . . ?
C15 C13 S2 110.12(19) . . ?
C14 C13 S2 109.83(18) . . ?
C16 C13 S2 106.1(2) . . ?
B C17 S3 112.80(17) . . ?
C21 C18 C19 110.7(2) . . ?
C21 C18 C20 111.4(2) . . ?
C19 C18 C20 109.3(2) . . ?
C21 C18 S3 112.22(19) . . ?
C19 C18 S3 107.01(18) . . ?
C20 C18 S3 105.96(19) . . ?
O1 C22 Fe 176.3(3) . . ?
O2 C23 Fe 174.3(3) . . ?
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
Fe C23 1.758(3) . ?
Fe C22 1.780(3) . ?
Fe S3 2.3283(9) . ?
Fe S2 2.3372(9) . ?
Fe S1 2.3551(9) . ?
B C6 1.641(4) . ?
B C12 1.650(4) . ?
B C17 1.652(4) . ?
B C7 1.658(4) . ?
O1 C22 1.151(4) . ?
O2 C23 1.155(4) . ?
S1 C7 1.818(3) . ?
S1 C8 1.851(3) . ?
S2 C12 1.813(3) . ?
S2 C13 1.863(3) . ?
S3 C17 1.820(3) . ?
S3 C18 1.862(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.398(3) . ?
C5 C6 1.393(4) . ?
C8 C11 1.521(4) . ?
C8 C9 1.533(4) . ?
C8 C10 1.533(4) . ?
C13 C15 1.517(4) . ?
C13 C14 1.528(4) . ?
C13 C16 1.531(4) . ?
C18 C21 1.523(4) . ?
C18 C19 1.530(4) . ?
C18 C20 1.535(4) . ?
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
C23 Fe S1 C7 -163.92(14) . . . . ?
C22 Fe S1 C7 110.19(14) . . . . ?
S3 Fe S1 C7 -66.73(10) . . . . ?
S2 Fe S1 C7 22.75(10) . . . . ?
C23 Fe S1 C8 80.16(14) . . . . ?
C22 Fe S1 C8 -5.73(14) . . . . ?
S3 Fe S1 C8 177.35(10) . . . . ?
S2 Fe S1 C8 -93.17(10) . . . . ?
C23 Fe S2 C12 147.5(5) . . . . ?
C22 Fe S2 C12 -168.88(13) . . . . ?
S3 Fe S2 C12 26.13(10) . . . . ?
S1 Fe S2 C12 -64.67(10) . . . . ?
C23 Fe S2 C13 32.3(5) . . . . ?
C22 Fe S2 C13 75.90(13) . . . . ?
S3 Fe S2 C13 -89.09(10) . . . . ?
S1 Fe S2 C13 -179.89(9) . . . . ?
C23 Fe S3 C17 125.05(14) . . . . ?
C22 Fe S3 C17 -142.3(4) . . . . ?
S2 Fe S3 C17 -65.62(10) . . . . ?
S1 Fe S3 C17 26.38(10) . . . . ?
C23 Fe S3 C18 5.54(14) . . . . ?
C22 Fe S3 C18 98.2(4) . . . . ?
S2 Fe S3 C18 174.87(10) . . . . ?
S1 Fe S3 C18 -93.12(10) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 C1 -2.0(4) . . . . ?
C4 C5 C6 B 178.5(3) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
C2 C1 C6 B -178.6(3) . . . . ?
C12 B C6 C5 -176.7(2) . . . . ?
C17 B C6 C5 64.5(3) . . . . ?
C7 B C6 C5 -55.4(3) . . . . ?
C12 B C6 C1 3.8(4) . . . . ?
C17 B C6 C1 -115.0(3) . . . . ?
C7 B C6 C1 125.1(3) . . . . ?
C6 B C7 S1 149.74(18) . . . . ?
C12 B C7 S1 -89.6(2) . . . . ?
C17 B C7 S1 33.0(3) . . . . ?
C8 S1 C7 B 166.22(19) . . . . ?
Fe S1 C7 B 43.1(2) . . . . ?
C7 S1 C8 C11 -57.9(2) . . . . ?
Fe S1 C8 C11 58.4(2) . . . . ?
C7 S1 C8 C9 64.0(2) . . . . ?
Fe S1 C8 C9 -179.61(15) . . . . ?
C7 S1 C8 C10 -178.75(19) . . . . ?
Fe S1 C8 C10 -62.4(2) . . . . ?
C6 B C12 S2 154.06(18) . . . . ?
C17 B C12 S2 -88.7(2) . . . . ?
C7 B C12 S2 35.3(3) . . . . ?
C13 S2 C12 B 157.55(18) . . . . ?
Fe S2 C12 B 40.3(2) . . . . ?
C12 S2 C13 C15 -80.5(2) . . . . ?
Fe S2 C13 C15 36.5(2) . . . . ?
C12 S2 C13 C14 41.6(2) . . . . ?
Fe S2 C13 C14 158.58(18) . . . . ?
C12 S2 C13 C16 159.10(19) . . . . ?
Fe S2 C13 C16 -83.90(19) . . . . ?
C6 B C17 S3 158.03(18) . . . . ?
C12 B C17 S3 38.6(3) . . . . ?
C7 B C17 S3 -85.1(2) . . . . ?
C18 S3 C17 B 167.03(18) . . . . ?
Fe S3 C17 B 39.3(2) . . . . ?
C17 S3 C18 C21 -65.3(2) . . . . ?
Fe S3 C18 C21 56.0(2) . . . . ?
C17 S3 C18 C19 56.4(2) . . . . ?
Fe S3 C18 C19 177.62(15) . . . . ?
C17 S3 C18 C20 172.92(18) . . . . ?
Fe S3 C18 C20 -65.82(19) . . . . ?
C23 Fe C22 O1 -9(4) . . . . ?
S3 Fe C22 O1 -103(4) . . . . ?
S2 Fe C22 O1 180(100) . . . . ?
S1 Fe C22 O1 88(4) . . . . ?
C22 Fe C23 O2 8(3) . . . . ?
S3 Fe C23 O2 173(3) . . . . ?
S2 Fe C23 O2 52(3) . . . . ?
S1 Fe C23 O2 -95(3) . . . . ?
