#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000313.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_4000313
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020902u
_journal_year                    2003
_chemical_formula_sum            'C56 H84 Co Li2 O6'
_chemical_formula_weight         926.04
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1013(13)
_cell_length_b                   16.7999(13)
_cell_length_c                   19.3768(15)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     5567.0(7)
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35577
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          0.5mm
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0514
_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)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                3005
_reflns_number_total             6683
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pbcn
_cod_database_code               4000313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Li1 Li 0.1582(3) 0.2630(3) 0.2731(3) 0.0657(14) Uani 1 1 d . . .
Co1 Co 0.0000 0.26369(3) 0.2500 0.03803(16) Uani 1 2 d S . .
O1 O 0.09512(10) 0.30053(11) 0.20436(9) 0.0492(5) Uani 1 1 d . . .
O2 O 0.07405(9) 0.22575(10) 0.31974(9) 0.0455(5) Uani 1 1 d . . .
O3 O 0.26650(12) 0.26339(15) 0.28390(13) 0.0828(7) Uani 1 1 d . . .
C1 C 0.12325(14) 0.33122(17) 0.14468(14) 0.0443(7) Uani 1 1 d . . .
C2 C 0.15094(15) 0.28021(17) 0.09262(15) 0.0498(7) Uani 1 1 d . . .
C3 C 0.18899(17) 0.3145(2) 0.03645(16) 0.0633(9) Uani 1 1 d . . .
H3 H 0.2098 0.2808 0.0016 0.076 Uiso 1 1 calc R . .
C4 C 0.19747(17) 0.3956(2) 0.02970(17) 0.0690(9) Uani 1 1 d . . .
H4 H 0.2243 0.4174 -0.0089 0.083 Uiso 1 1 calc R . .
C5 C 0.16642(16) 0.4451(2) 0.07987(16) 0.0615(8) Uani 1 1 d . . .
H5 H 0.1712 0.5012 0.0748 0.074 Uiso 1 1 calc R . .
C6 C 0.12853(14) 0.41453(17) 0.13738(14) 0.0470(7) Uani 1 1 d . . .
C7 C 0.09586(17) 0.46770(17) 0.19329(15) 0.0554(8) Uani 1 1 d . . .
H7 H 0.0498 0.4395 0.2136 0.066 Uiso 1 1 calc R . .
C8 C 0.1539(2) 0.4808(2) 0.25124(17) 0.0802(10) Uani 1 1 d . . .
H8A H 0.1709 0.4293 0.2695 0.120 Uiso 1 1 calc R . .
H8B H 0.1290 0.5117 0.2881 0.120 Uiso 1 1 calc R . .
H8C H 0.1992 0.5101 0.2336 0.120 Uiso 1 1 calc R . .
C9 C 0.0666(2) 0.54845(19) 0.16687(17) 0.0786(10) Uani 1 1 d . . .
H9A H 0.1105 0.5783 0.1471 0.118 Uiso 1 1 calc R . .
H9B H 0.0440 0.5786 0.2053 0.118 Uiso 1 1 calc R . .
H9C H 0.0267 0.5400 0.1313 0.118 Uiso 1 1 calc R . .
C10 C 0.14218(16) 0.19077(18) 0.09902(15) 0.0566(8) Uani 1 1 d . . .
H10 H 0.0977 0.1803 0.1313 0.068 Uiso 1 1 calc R . .
C11 C 0.12305(18) 0.1502(2) 0.03085(17) 0.0744(10) Uani 1 1 d . . .
H11A H 0.0785 0.1771 0.0091 0.112 Uiso 1 1 calc R . .
H11B H 0.1098 0.0944 0.0393 0.112 Uiso 1 1 calc R . .
H11C H 0.1685 0.1532 0.0002 0.112 Uiso 1 1 calc R . .
C12 C 0.21496(19) 0.1528(2) 0.13022(17) 0.0770(10) Uani 1 1 d . . .
H12A H 0.2604 0.1648 0.1012 0.116 Uiso 1 1 calc R . .
H12B H 0.2078 0.0950 0.1329 0.116 Uiso 1 1 calc R . .
H12C H 0.2235 0.1742 0.1767 0.116 Uiso 1 1 calc R . .
C13 C 0.07443(14) 0.20002(17) 0.38577(15) 0.0465(7) Uani 1 1 d . . .
C14 C 0.08115(15) 0.25489(18) 0.44012(15) 0.0530(8) Uani 1 1 d . . .
C15 C 0.08983(18) 0.2256(2) 0.50680(17) 0.0751(10) Uani 1 1 d . . .
H15 H 0.0956 0.2622 0.5439 0.090 Uiso 1 1 calc R . .
C16 C 0.0903(2) 0.1461(3) 0.5205(2) 0.0887(13) Uani 1 1 d . . .
H16 H 0.0970 0.1280 0.5665 0.106 Uiso 1 1 calc R . .
C17 C 0.08096(18) 0.0916(2) 0.4675(2) 0.0785(11) Uani 1 1 d . . .
H17 H 0.0805 0.0362 0.4775 0.094 Uiso 1 1 calc R . .
C18 C 0.07229(16) 0.11754(18) 0.39940(17) 0.0606(8) Uani 1 1 d . . .
C19 C 0.0625(2) 0.06045(18) 0.33973(19) 0.0766(10) Uani 1 1 d . . .
H19 H 0.0329 0.0897 0.3032 0.092 Uiso 1 1 calc R . .
C20 C 0.0148(3) -0.0138(2) 0.3570(2) 0.1151(15) Uani 1 1 d . . .
H20A H 0.0428 -0.0457 0.3914 0.173 Uiso 1 1 calc R . .
H20B H 0.0071 -0.0455 0.3150 0.173 Uiso 1 1 calc R . .
H20C H -0.0362 0.0021 0.3755 0.173 Uiso 1 1 calc R . .
C21 C 0.1411(3) 0.0378(3) 0.3082(3) 0.149(2) Uani 1 1 d . . .
H21A H 0.1702 0.0863 0.2966 0.224 Uiso 1 1 calc R . .
H21B H 0.1324 0.0065 0.2662 0.224 Uiso 1 1 calc R . .
H21C H 0.1711 0.0063 0.3414 0.224 Uiso 1 1 calc R . .
C22 C 0.08178(17) 0.34312(18) 0.42609(16) 0.0590(8) Uani 1 1 d . . .
H22 H 0.0588 0.3517 0.3792 0.071 Uiso 1 1 calc R . .
C23 C 0.0325(2) 0.3907(2) 0.47802(18) 0.0905(12) Uani 1 1 d . . .
H23A H -0.0207 0.3692 0.4792 0.136 Uiso 1 1 calc R . .
H23B H 0.0308 0.4467 0.4639 0.136 Uiso 1 1 calc R . .
H23C H 0.0560 0.3866 0.5240 0.136 Uiso 1 1 calc R . .
C24 C 0.16636(18) 0.3753(2) 0.42483(17) 0.0751(10) Uani 1 1 d . . .
H24A H 0.1903 0.3680 0.4703 0.113 Uiso 1 1 calc R . .
H24B H 0.1657 0.4321 0.4132 0.113 Uiso 1 1 calc R . .
H24C H 0.1968 0.3463 0.3901 0.113 Uiso 1 1 calc R . .
C25 C 0.3106(3) 0.2172(3) 0.3294(3) 0.144(2) Uani 1 1 d . . .
H25A H 0.3048 0.1600 0.3183 0.173 Uiso 1 1 calc R . .
H25B H 0.2932 0.2261 0.3775 0.173 Uiso 1 1 calc R . .
C26 C 0.3952(4) 0.2430(4) 0.3205(4) 0.195(4) Uani 1 1 d . . .
H26A H 0.4103 0.2838 0.3549 0.234 Uiso 1 1 calc R . .
H26B H 0.4316 0.1973 0.3237 0.234 Uiso 1 1 calc R . .
C27 C 0.3928(3) 0.2766(4) 0.2490(5) 0.208(4) Uani 1 1 d . . .
H27A H 0.4341 0.3173 0.2432 0.249 Uiso 1 1 calc R . .
H27B H 0.4014 0.2339 0.2146 0.249 Uiso 1 1 calc R . .
C28 C 0.3163(2) 0.3121(3) 0.2395(3) 0.1279(18) Uani 1 1 d . . .
H28A H 0.2994 0.3088 0.1907 0.153 Uiso 1 1 calc R . .
H28B H 0.3159 0.3685 0.2543 0.153 Uiso 1 1 calc R . .
