#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060178.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_4060178
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C36 H28 Co4 Fe O12 S3'
_chemical_formula_weight         1040.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.0490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.18280(10)
_cell_length_b                   34.1578(3)
_cell_length_c                   14.61090(10)
_cell_measurement_temperature    180(2)
_cell_volume                     3993.87(7)
_diffrn_ambient_temperature      180(2)
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30802
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  0.7740
_exptl_absorpt_correction_T_min  0.0.8680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995
;
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0297
_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)+(0.0788P)²+1.1416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                7881
_reflns_number_total             8847
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4060178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53346(5) 0.156855(12) 0.12999(3) 0.02126(11) Uani 1 1 d . . .
Co1 Co 0.87252(4) 0.101654(12) 0.37125(3) 0.02381(11) Uani 1 1 d . . .
Co2 Co 0.67278(5) 0.114644(11) 0.47111(3) 0.02301(11) Uani 1 1 d . . .
Co3 Co 0.23115(5) 0.216124(12) -0.12881(3) 0.02288(11) Uani 1 1 d . . .
Co4 Co 0.38811(5) 0.176791(12) -0.22288(3) 0.02366(11) Uani 1 1 d . . .
S1 S 0.51637(10) 0.03797(2) 0.21027(5) 0.02788(16) Uani 1 1 d . . .
S2 S 0.23701(11) 0.03067(3) 0.02526(6) 0.03641(19) Uani 1 1 d . . .
S3 S 0.21107(9) 0.08215(2) -0.17411(6) 0.03161(17) Uani 1 1 d . . .
C8 C 0.3726(3) 0.13585(9) 0.20931(19) 0.0261(6) Uani 1 1 d . . .
H8 H 0.3182 0.1111 0.2021 0.031 Uiso 1 1 calc R . .
C4 C 0.5333(3) 0.14409(8) 0.26770(18) 0.0218(5) Uani 1 1 d . . .
C5 C 0.5676(4) 0.18473(9) 0.2564(2) 0.0290(6) Uani 1 1 d . . .
H5 H 0.6655 0.1983 0.2866 0.035 Uiso 1 1 calc R . .
C6 C 0.4299(4) 0.20133(10) 0.1925(2) 0.0343(7) Uani 1 1 d . . .
H6 H 0.4203 0.2278 0.1723 0.041 Uiso 1 1 calc R . .
C7 C 0.3093(4) 0.17140(10) 0.1640(2) 0.0311(7) Uani 1 1 d . . .
H7 H 0.2046 0.1745 0.1221 0.037 Uiso 1 1 calc R . .
C11 C 0.7613(4) 0.15666(11) 0.0928(2) 0.0352(7) Uani 1 1 d . . .
H11 H 0.8644 0.1644 0.1315 0.042 Uiso 1 1 calc R . .
C12 C 0.6479(4) 0.18171(10) 0.0318(2) 0.0294(6) Uani 1 1 d . . .
H12 H 0.6618 0.2090 0.0229 0.035 Uiso 1 1 calc R . .
C13 C 0.5091(3) 0.15815(8) -0.01355(19) 0.0234(6) Uani 1 1 d . . .
C9 C 0.5378(4) 0.11878(9) 0.02087(19) 0.0263(6) Uani 1 1 d . . .
H9 H 0.4656 0.0970 0.0033 0.032 Uiso 1 1 calc R . .
C10 C 0.6936(4) 0.11822(10) 0.0859(2) 0.0319(7) Uani 1 1 d . . .
H10 H 0.7439 0.0959 0.1190 0.038 Uiso 1 1 calc R . .
C3 C 0.6351(3) 0.11683(8) 0.33123(18) 0.0210(5) Uani 1 1 d . . .
C2 C 0.6463(3) 0.07968(8) 0.36140(18) 0.0218(5) Uani 1 1 d . . .
C103 C 0.9685(4) 0.14946(10) 0.3622(2) 0.0362(7) Uani 1 1 d . . .
O103 O 1.0234(4) 0.17921(9) 0.3547(2) 0.0641(9) Uani 1 1 d . . .
O102 O 1.0976(4) 0.06301(12) 0.5281(2) 0.0720(10) Uani 1 1 d . . .
C102 C 1.0121(4) 0.07763(11) 0.4672(3) 0.0400(8) Uani 1 1 d . . .
C101 C 0.9433(4) 0.07610(12) 0.2803(2) 0.0397(8) Uani 1 1 d . . .
O101 O 0.9979(3) 0.05910(11) 0.2266(2) 0.0674(10) Uani 1 1 d . . .
C203 C 0.4609(4) 0.12504(10) 0.4785(2) 0.0348(7) Uani 1 1 d . . .
O203 O 0.3275(3) 0.13165(9) 0.4820(2) 0.0583(8) Uani 1 1 d . . .
O202 O 0.8131(4) 0.19123(9) 0.5406(2) 0.0588(8) Uani 1 1 d . . .
C202 C 0.7609(4) 0.16193(10) 0.5147(2) 0.0350(7) Uani 1 1 d . . .
C201 C 0.7318(4) 0.07946(10) 0.5663(2) 0.0314(7) Uani 1 1 d . . .
O201 O 0.7660(4) 0.05649(8) 0.62317(17) 0.0463(6) Uani 1 1 d . . .
C1 C 0.5621(4) 0.04025(8) 0.34002(19) 0.0245(6) Uani 1 1 d . . .
C22 C 0.3994(4) 0.04002(10) 0.3756(2) 0.0356(7) Uani 1 1 d . . .
H22C H 0.4248 0.0412 0.4441 0.053 Uiso 1 1 calc R . .
H22B H 0.3374 0.0159 0.3551 0.053 Uiso 1 1 calc R . .
H22A H 0.3316 0.0627 0.3504 0.053 Uiso 1 1 calc R . .
C21 C 0.6750(5) 0.00659(10) 0.3821(3) 0.0401(8) Uani 1 1 d . . .
H21C H 0.6999 0.0088 0.4505 0.060 Uiso 1 1 calc R . .
H21B H 0.7794 0.0077 0.3593 0.060 Uiso 1 1 calc R . .
H21A H 0.6184 -0.0183 0.3636 0.060 Uiso 1 1 calc R . .
C20 C 0.3956(5) -0.00702(10) 0.1854(2) 0.0407(8) Uani 1 1 d . . .
H20B H 0.4644 -0.0296 0.2133 0.049 Uiso 1 1 calc R . .
H20A H 0.2961 -0.0057 0.2139 0.049 Uiso 1 1 calc R . .
C19 C 0.3412(4) -0.01274(10) 0.0804(2) 0.0357(7) Uani 1 1 d . . .
H19B H 0.2643 -0.0354 0.0676 0.043 Uiso 1 1 calc R . .
H19A H 0.4401 -0.0185 0.0536 0.043 Uiso 1 1 calc R . .
C18 C 0.1605(4) 0.01084(10) -0.0913(2) 0.0332(7) Uani 1 1 d . . .
H18B H 0.2555 0.0001 -0.1156 0.040 Uiso 1 1 calc R . .
H18A H 0.0817 -0.0108 -0.0879 0.040 Uiso 1 1 calc R . .
C17 C 0.0727(4) 0.04213(10) -0.1583(2) 0.0349(7) Uani 1 1 d . . .
H17B H -0.0223 0.0528 -0.1338 0.042 Uiso 1 1 calc R . .
H17A H 0.0271 0.0300 -0.2198 0.042 Uiso 1 1 calc R . .
C16 C 0.0991(4) 0.12753(9) -0.1533(2) 0.0290(6) Uani 1 1 d . . .
C24 C 0.0392(5) 0.12489(11) -0.0609(3) 0.0472(10) Uani 1 1 d . . .
H24C H -0.0183 0.1492 -0.0509 0.071 Uiso 1 1 calc R . .
H24B H 0.1355 0.1210 -0.0092 0.071 Uiso 1 1 calc R . .
H24A H -0.0380 0.1028 -0.0634 0.071 Uiso 1 1 calc R . .
C23 C -0.0452(4) 0.13495(12) -0.2363(3) 0.0512(10) Uani 1 1 d . . .
H23C H -0.0971 0.1602 -0.2283 0.077 Uiso 1 1 calc R . .
H23B H -0.1285 0.1141 -0.2397 0.077 Uiso 1 1 calc R . .
H23A H -0.0028 0.1353 -0.2943 0.077 Uiso 1 1 calc R . .
C15 C 0.2310(3) 0.15879(8) -0.14563(19) 0.0232(5) Uani 1 1 d . . .
C14 C 0.3733(3) 0.17033(8) -0.08855(19) 0.0223(5) Uani 1 1 d . . .
C303 C 0.1000(4) 0.22184(9) -0.0449(2) 0.0287(6) Uani 1 1 d . . .
O303 O 0.0150(3) 0.22668(8) 0.00633(18) 0.0434(6) Uani 1 1 d . . .
O302 O 0.4640(4) 0.28010(9) -0.0557(2) 0.0564(7) Uani 1 1 d . . .
C302 C 0.3749(4) 0.25606(10) -0.0863(2) 0.0341(7) Uani 1 1 d . . .
C301 C 0.0834(4) 0.23722(10) -0.2281(2) 0.0323(7) Uani 1 1 d . . .
O301 O -0.0069(3) 0.25046(9) -0.28935(17) 0.0496(7) Uani 1 1 d . . .
O403 O 0.6960(3) 0.22417(8) -0.1877(2) 0.0510(7) Uani 1 1 d . . .
C403 C 0.5763(4) 0.20663(10) -0.2047(2) 0.0331(7) Uani 1 1 d . . .
C402 C 0.2663(4) 0.18783(12) -0.3399(2) 0.0386(8) Uani 1 1 d . . .
O402 O 0.1944(4) 0.19521(11) -0.41257(18) 0.0665(10) Uani 1 1 d . . .
C401 C 0.4793(4) 0.13140(10) -0.2492(2) 0.0360(7) Uani 1 1 d . . .
O401 O 0.5424(4) 0.10409(8) -0.2684(3) 0.0632(9) Uani 1 1 d . . .
