#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000311.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_4000311
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020902u
_journal_year                    2003
_chemical_formula_sum            'C48 H68 Co Li2 O8'
_chemical_formula_weight         845.83
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.699(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.338(5)
_cell_length_b                   13.320(3)
_cell_length_c                   20.600(5)
_cell_measurement_temperature    168(2)
_cell_volume                     4659(2)
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.1462
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17692
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       roundish
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          .4
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0578
_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)+(0.0459P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3169
_reflns_number_total             6734
_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/n
_cod_database_code               4000311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.2500 0.60784(6) 0.7500 0.0331(3) Uani 1 2 d S . .
Co2 Co 0.2500 0.14955(7) 0.2500 0.0347(3) Uani 1 2 d S . .
Li1 Li 0.2799(5) 0.5986(6) 0.8907(4) 0.041(2) Uani 1 1 d . . .
Li2 Li 0.2489(5) 0.1356(6) 0.1110(4) 0.043(2) Uani 1 1 d . . .
O1 O 0.29084(18) 0.6959(2) 0.82648(14) 0.0351(9) Uani 1 1 d . . .
O2 O 0.22825(18) 0.5154(2) 0.81865(14) 0.0352(9) Uani 1 1 d . . .
O3 O 0.3788(2) 0.6014(3) 0.96171(16) 0.0506(10) Uani 1 1 d . . .
O4 O 0.2071(2) 0.5953(2) 0.95095(16) 0.0458(10) Uani 1 1 d . . .
O5 O 0.21085(18) 0.0584(2) 0.31064(14) 0.0363(9) Uani 1 1 d . . .
O6 O 0.21904(19) 0.2330(2) 0.17058(14) 0.0386(9) Uani 1 1 d . . .
O7 O 0.1604(2) 0.1459(3) 0.03136(16) 0.0516(10) Uani 1 1 d . . .
O8 O 0.3328(2) 0.1150(3) 0.05743(16) 0.0517(10) Uani 1 1 d . . .
C1 C 0.3059(3) 0.7959(4) 0.8269(2) 0.0311(13) Uani 1 1 d . . .
C2 C 0.2515(3) 0.8648(4) 0.8417(2) 0.0319(13) Uani 1 1 d . . .
C3 C 0.2686(3) 0.9672(4) 0.8397(2) 0.0367(14) Uani 1 1 d . . .
H3 H 0.2315 1.0149 0.8489 0.044 Uiso 1 1 calc R . .
C4 C 0.3379(3) 1.0001(4) 0.8247(2) 0.0414(15) Uani 1 1 d . . .
H4 H 0.3478 1.0701 0.8224 0.050 Uiso 1 1 calc R . .
C5 C 0.3929(3) 0.9321(4) 0.8130(2) 0.0388(14) Uani 1 1 d . . .
H5 H 0.4416 0.9554 0.8045 0.047 Uiso 1 1 calc R . .
C6 C 0.3783(3) 0.8287(4) 0.8134(2) 0.0346(13) Uani 1 1 d . . .
C7 C 0.1762(3) 0.8331(4) 0.8600(2) 0.0494(15) Uani 1 1 d . . .
H7A H 0.1783 0.8479 0.9070 0.074 Uiso 1 1 calc R . .
H7B H 0.1686 0.7608 0.8524 0.074 Uiso 1 1 calc R . .
H7C H 0.1322 0.8697 0.8328 0.074 Uiso 1 1 calc R . .
C8 C 0.4374(3) 0.7538(3) 0.7976(3) 0.0489(15) Uani 1 1 d . . .
H8A H 0.4526 0.7074 0.8349 0.073 Uiso 1 1 calc R . .
H8B H 0.4841 0.7895 0.7898 0.073 Uiso 1 1 calc R . .
H8C H 0.4137 0.7159 0.7577 0.073 Uiso 1 1 calc R . .
C9 C 0.1982(3) 0.4204(4) 0.8091(2) 0.0313(13) Uani 1 1 d . . .
C10 C 0.1234(3) 0.4035(4) 0.7698(2) 0.0342(13) Uani 1 1 d . . .
C11 C 0.0960(3) 0.3055(4) 0.7604(2) 0.0403(14) Uani 1 1 d . . .
H11 H 0.0456 0.2936 0.7333 0.048 Uiso 1 1 calc R . .
C12 C 0.1398(3) 0.2254(4) 0.7891(2) 0.0419(14) Uani 1 1 d . . .
H12 H 0.1203 0.1589 0.7812 0.050 Uiso 1 1 calc R . .
C13 C 0.2121(3) 0.2422(4) 0.8292(2) 0.0402(14) Uani 1 1 d . . .
H13 H 0.2421 0.1868 0.8496 0.048 Uiso 1 1 calc R . .
C14 C 0.2426(3) 0.3394(4) 0.8406(2) 0.0316(13) Uani 1 1 d . . .
C15 C 0.0745(3) 0.4914(4) 0.7389(2) 0.0463(15) Uani 1 1 d . . .
H15A H 0.0724 0.5422 0.7729 0.069 Uiso 1 1 calc R . .
H15B H 0.0210 0.4685 0.7197 0.069 Uiso 1 1 calc R . .
H15C H 0.0983 0.5206 0.7040 0.069 Uiso 1 1 calc R . .
C16 C 0.3200(3) 0.3563(4) 0.8862(2) 0.0519(16) Uani 1 1 d . . .
H16A H 0.3535 0.3977 0.8639 0.078 Uiso 1 1 calc R . .
H16B H 0.3457 0.2915 0.8984 0.078 Uiso 1 1 calc R . .
H16C H 0.3117 0.3907 0.9263 0.078 Uiso 1 1 calc R . .
C17 C 0.4291(3) 0.6863(4) 0.9731(3) 0.0630(18) Uani 1 1 d . . .
H17A H 0.4035 0.7452 0.9484 0.076 Uiso 1 1 calc R . .
H17B H 0.4791 0.6726 0.9586 0.076 Uiso 1 1 calc R . .
C18 C 0.4441(4) 0.7054(4) 1.0460(3) 0.082(2) Uani 1 1 d . . .
H18A H 0.4958 0.7384 1.0614 0.098 Uiso 1 1 calc R . .
H18B H 0.4023 0.7479 1.0580 0.098 Uiso 1 1 calc R . .
C19 C 0.4433(3) 0.6027(4) 1.0744(3) 0.0648(18) Uani 1 1 d . . .
H19A H 0.4205 0.6039 1.1148 0.078 Uiso 1 1 calc R . .
H19B H 0.4973 0.5750 1.0860 0.078 Uiso 1 1 calc R . .
C20 C 0.3929(3) 0.5411(4) 1.0208(3) 0.0572(17) Uani 1 1 d . . .
H20A H 0.4204 0.4782 1.0135 0.069 Uiso 1 1 calc R . .
H20B H 0.3424 0.5235 1.0335 0.069 Uiso 1 1 calc R . .
C21 C 0.2029(3) 0.6619(4) 1.0051(2) 0.0485(15) Uani 1 1 d . . .
H21A H 0.2266 0.7278 0.9985 0.058 Uiso 1 1 calc R . .
H21B H 0.2310 0.6330 1.0476 0.058 Uiso 1 1 calc R . .
C22 C 0.1165(3) 0.6729(4) 1.0047(3) 0.0590(17) Uani 1 1 d . . .
H22A H 0.0922 0.7252 0.9729 0.071 Uiso 1 1 calc R . .
H22B H 0.1075 0.6898 1.0494 0.071 Uiso 1 1 calc R . .
C23 C 0.0841(3) 0.5686(4) 0.9829(3) 0.0628(17) Uani 1 1 d . . .
H23A H 0.0875 0.5230 1.0213 0.075 Uiso 1 1 calc R . .
H23B H 0.0286 0.5724 0.9587 0.075 Uiso 1 1 calc R . .
C24 C 0.1371(4) 0.5350(4) 0.9382(3) 0.084(2) Uani 1 1 d . . .
H24A H 0.1510 0.4634 0.9466 0.101 Uiso 1 1 calc R . .
H24B H 0.1099 0.5422 0.8913 0.101 Uiso 1 1 calc R . .
C25 C 0.1837(3) -0.0359(4) 0.2993(2) 0.0321(13) Uani 1 1 d . . .
C26 C 0.2231(3) -0.1153(4) 0.3359(2) 0.0319(13) Uani 1 1 d . . .
C27 C 0.1944(3) -0.2115(4) 0.3236(3) 0.0462(15) Uani 1 1 d . . .
H27 H 0.2217 -0.2658 0.3481 0.055 Uiso 1 1 calc R . .
C28 C 0.1270(3) -0.2309(4) 0.2767(3) 0.0465(15) Uani 1 1 d . . .
H28 H 0.1084 -0.2978 0.2688 0.056 Uiso 1 1 calc R . .
C29 C 0.0870(3) -0.1525(4) 0.2416(2) 0.0434(14) Uani 1 1 d . . .
H29 H 0.0401 -0.1654 0.2098 0.052 Uiso 1 1 calc R . .
C30 C 0.1141(3) -0.0549(4) 0.2519(2) 0.0341(13) Uani 1 1 d . . .
C31 C 0.2958(3) -0.0956(3) 0.3883(2) 0.0482(15) Uani 1 1 d . . .
H31A H 0.3338 -0.0571 0.3690 0.072 Uiso 1 1 calc R . .
H31B H 0.3195 -0.1596 0.4053 0.072 Uiso 1 1 calc R . .
H31C H 0.2815 -0.0572 0.4247 0.072 Uiso 1 1 calc R . .
C32 C 0.0714(3) 0.0303(3) 0.2120(2) 0.0428(14) Uani 1 1 d . . .
H32A H 0.0233 0.0049 0.1833 0.064 Uiso 1 1 calc R . .
H32B H 0.1055 0.0604 0.1848 0.064 Uiso 1 1 calc R . .
H32C H 0.0576 0.0812 0.2421 0.064 Uiso 1 1 calc R . .
C33 C 0.2043(3) 0.3324(4) 0.1672(2) 0.0355(13) Uani 1 1 d . . .
C34 C 0.1269(3) 0.3686(4) 0.1654(2) 0.0417(14) Uani 1 1 d . . .
C35 C 0.1155(3) 0.4723(4) 0.1653(2) 0.0451(15) Uani 1 1 d . . .
H35 H 0.0643 0.4977 0.1651 0.054 Uiso 1 1 calc R . .
C36 C 0.1767(4) 0.5394(4) 0.1654(2) 0.0475(16) Uani 1 1 d . . .
H36 H 0.1678 0.6097 0.1664 0.057 Uiso 1 1 calc R . .
C37 C 0.2502(3) 0.5029(4) 0.1639(2) 0.0434(15) Uani 1 1 d . . .
H37 H 0.2920 0.5488 0.1632 0.052 Uiso 1 1 calc R . .
C38 C 0.2654(3) 0.4004(4) 0.1635(2) 0.0370(14) Uani 1 1 d . . .
C39 C 0.0609(3) 0.2958(4) 0.1639(2) 0.0510(16) Uani 1 1 d . . .
H39A H 0.0558 0.2531 0.1245 0.077 Uiso 1 1 calc R . .
H39B H 0.0116 0.3328 0.1623 0.077 Uiso 1 1 calc R . .
H39C H 0.0718 0.2540 0.2038 0.077 Uiso 1 1 calc R . .
C40 C 0.3464(3) 0.3619(4) 0.1613(3) 0.0533(16) Uani 1 1 d . . .
H40A H 0.3624 0.3123 0.1965 0.080 Uiso 1 1 calc R . .
H40B H 0.3838 0.4179 0.1677 0.080 Uiso 1 1 calc R . .
H40C H 0.3457 0.3305 0.1182 0.080 Uiso 1 1 calc R . .
C41 C 0.1598(3) 0.2411(4) -0.0022(3) 0.0565(17) Uani 1 1 d . . .
H41A H 0.2007 0.2419 -0.0294 0.068 Uiso 1 1 calc R . .
H41B H 0.1707 0.2963 0.0305 0.068 Uiso 1 1 calc R . .
C42 C 0.0800(3) 0.2544(4) -0.0455(3) 0.0611(17) Uani 1 1 d . . .
H42A H 0.0834 0.2873 -0.0879 0.073 Uiso 1 1 calc R . .
H42B H 0.0449 0.2941 -0.0229 0.073 Uiso 1 1 calc R . .
C43 C 0.0523(3) 0.1472(5) -0.0561(3) 0.0720(19) Uani 1 1 d . . .
H43A H -0.0059 0.1434 -0.0649 0.086 Uiso 1 1 calc R . .
H43B H 0.0713 0.1164 -0.0937 0.086 Uiso 1 1 calc R . .
C44 C 0.0875(3) 0.0966(4) 0.0074(3) 0.0702(19) Uani 1 1 d . . .
H44A H 0.0524 0.1031 0.0396 0.084 Uiso 1 1 calc R . .
H44B H 0.0961 0.0243 0.0000 0.084 Uiso 1 1 calc R . .
C45 C 0.4125(3) 0.0940(4) 0.0900(3) 0.0598(17) Uani 1 1 d . . .
H45A H 0.4182 0.0989 0.1387 0.072 Uiso 1 1 calc R . .
H45B H 0.4491 0.1424 0.0758 0.072 Uiso 1 1 calc R . .
C46 C 0.4305(3) -0.0120(4) 0.0703(3) 0.0597(17) Uani 1 1 d . . .
H46A H 0.4267 -0.0604 0.1060 0.072 Uiso 1 1 calc R . .
H46B H 0.4838 -0.0162 0.0602 0.072 Uiso 1 1 calc R . .
C47 C 0.3673(3) -0.0326(4) 0.0085(3) 0.0555(16) Uani 1 1 d . . .
H47A H 0.3309 -0.0861 0.0171 0.067 Uiso 1 1 calc R . .
H47B H 0.3913 -0.0533 -0.0290 0.067 Uiso 1 1 calc R . .
C48 C 0.3237(3) 0.0678(4) -0.0062(3) 0.0583(17) Uani 1 1 d . . .
H48A H 0.3476 0.1091 -0.0369 0.070 Uiso 1 1 calc R . .
H48B H 0.2674 0.0568 -0.0260 0.070 Uiso 1 1 calc R . .
