#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060179.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_4060179
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C38 H32 Co4 Fe O14 S2'
_chemical_formula_weight         1068.33
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4980(5)
_cell_length_b                   10.8391(3)
_cell_length_c                   14.0975(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2100.70(11)
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12057
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.7912
_exptl_absorpt_correction_T_min  0.5343
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+3.5275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                4147
_reflns_number_total             4785
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4060179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.29661(3) -0.10495(4) -0.45006(3) 0.03087(13) Uani 1 1 d . . .
Co2 Co -0.36877(3) -0.26839(4) -0.37374(3) 0.02699(12) Uani 1 1 d . . .
Fe1 Fe 0.0000 -0.26772(5) -0.2500 0.02334(14) Uani 1 2 d S . .
S1 S -0.06750(8) -0.66613(11) -0.36663(9) 0.0610(3) Uani 1 1 d . . .
C8 C -0.0990(2) -0.1639(3) -0.2057(2) 0.0312(6) Uani 1 1 d . . .
H8A H -0.1097 -0.0776 -0.2143 0.037 Uiso 1 1 calc R . .
C7 C -0.0316(2) -0.2222(3) -0.1222(2) 0.0360(7) Uani 1 1 d . . .
H7A H 0.0105 -0.1814 -0.0652 0.043 Uiso 1 1 calc R . .
C6 C -0.0376(2) -0.3520(3) -0.1379(2) 0.0328(7) Uani 1 1 d . . .
H6A H -0.0005 -0.4127 -0.0934 0.039 Uiso 1 1 calc R . .
C5 C -0.1093(2) -0.3746(3) -0.2326(2) 0.0275(6) Uani 1 1 d . . .
H5A H -0.1282 -0.4531 -0.2625 0.033 Uiso 1 1 calc R . .
C4 C -0.14785(19) -0.2574(3) -0.2745(2) 0.0243(5) Uani 1 1 d . . .
C3 C -0.2295(2) -0.2413(3) -0.3646(2) 0.0244(5) Uani 1 1 d . . .
C2 C -0.2811(2) -0.2844(3) -0.4549(2) 0.0258(6) Uani 1 1 d . . .
C1 C -0.2755(2) -0.3802(3) -0.5300(2) 0.0305(6) Uani 1 1 d . . .
C13 C -0.2087(3) -0.3359(4) -0.5884(3) 0.0424(8) Uani 1 1 d . . .
H13C H -0.1439 -0.3183 -0.5416 0.064 Uiso 1 1 calc R . .
H13B H -0.2358 -0.2608 -0.6256 0.064 Uiso 1 1 calc R . .
H13A H -0.2038 -0.4003 -0.6353 0.064 Uiso 1 1 calc R . .
C12 C -0.3777(3) -0.4101(4) -0.6012(3) 0.0462(9) Uani 1 1 d . . .
H12C H -0.4172 -0.4452 -0.5629 0.069 Uiso 1 1 calc R . .
H12B H -0.3726 -0.4698 -0.6515 0.069 Uiso 1 1 calc R . .
H12A H -0.4084 -0.3343 -0.6346 0.069 Uiso 1 1 calc R . .
C11 C -0.2265(3) -0.5966(4) -0.5185(3) 0.0507(9) Uani 1 1 d . . .
H11B H -0.1814 -0.5860 -0.5579 0.061 Uiso 1 1 calc R . .
H11A H -0.2913 -0.6191 -0.5650 0.061 Uiso 1 1 calc R . .
C10 C -0.1907(3) -0.6951(4) -0.4438(4) 0.0578(11) Uani 1 1 d . . .
H10B H -0.1938 -0.7752 -0.4784 0.069 Uiso 1 1 calc R . .
H10A H -0.2331 -0.7005 -0.4010 0.069 Uiso 1 1 calc R . .
C9 C -0.0491(4) -0.8031(4) -0.2859(5) 0.0821(18) Uani 1 1 d . . .
H9A H -0.0974 -0.8034 -0.2495 0.099 Uiso 1 1 calc R . .
H9B H -0.0590 -0.8786 -0.3275 0.099 Uiso 1 1 calc R . .
O201 O -0.57102(18) -0.2409(3) -0.5065(2) 0.0587(8) Uani 1 1 d . . .
C201 C -0.4937(2) -0.2526(3) -0.4553(3) 0.0385(7) Uani 1 1 d . . .
O202 O -0.3677(2) -0.5334(3) -0.3340(2) 0.0546(7) Uani 1 1 d . . .
C202 C -0.3682(2) -0.4308(3) -0.3479(2) 0.0345(7) Uani 1 1 d . . .
O203 O -0.3527(3) -0.1601(3) -0.1774(2) 0.0665(9) Uani 1 1 d . . .
C203 C -0.3624(2) -0.2001(3) -0.2537(3) 0.0381(7) Uani 1 1 d . . .
O103 O -0.4676(2) -0.0556(3) -0.6265(2) 0.0715(10) Uani 1 1 d . . .
C103 C -0.4022(3) -0.0722(4) -0.5585(3) 0.0452(8) Uani 1 1 d . . .
O102 O -0.1434(2) -0.0145(3) -0.5259(3) 0.0643(8) Uani 1 1 d . . .
C102 C -0.2023(3) -0.0486(3) -0.4959(3) 0.0428(8) Uani 1 1 d . . .
O101 O -0.2955(2) 0.0830(3) -0.2985(2) 0.0615(8) Uani 1 1 d . . .
C101 C -0.2968(3) 0.0134(3) -0.3584(3) 0.0424(8) Uani 1 1 d . . .
O1 O -0.23314(17) -0.4844(2) -0.46837(16) 0.0347(5) Uani 1 1 d . . .
