#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000107.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_4000107
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C27 H21 Co3 K O23'
_chemical_formula_weight         929.33
_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                 109.2390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.60960(10)
_cell_length_b                   12.56100(10)
_cell_length_c                   13.9736(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1592.50(3)
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_method       'ω 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10777
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepi
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_ls_extinction_coef       0.0044(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0306
_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)+(0.0574P)²+0.1179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                3528
_reflns_number_total             4094
_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/c
_cod_database_code               4000107
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 0.06016(3) 0.778027(19) 0.153419(17) 0.01533(9) Uani 1 1 d . . .
Co2 Co 0.0000 1.0000 0.0000 0.01307(10) Uani 1 2 d S . .
O1 O 0.05327(17) 0.62228(10) 0.18931(11) 0.0234(3) Uani 1 1 d . . .
O2 O -0.00566(16) 0.72327(11) 0.00544(9) 0.0225(3) Uani 1 1 d . . .
O3 O 0.0151(2) 1.12876(11) 0.08632(11) 0.0334(4) Uani 1 1 d . . .
O4 O -0.3703(2) 1.27474(14) 0.1225(2) 0.0544(6) Uani 1 1 d . . .
H4 H -0.3778 1.3385 0.1325 0.082 Uiso 1 1 calc R . .
O5 O 0.4009(2) 1.27042(14) 0.12692(18) 0.0491(5) Uani 1 1 d . . .
O6 O 0.16175(13) 0.91891(11) 0.12553(10) 0.0195(3) Uani 1 1 d . . .
O7 O 0.29348(16) 0.77332(11) 0.15121(12) 0.0257(3) Uani 1 1 d . . .
O8 O -0.13826(15) 0.81546(12) 0.17941(10) 0.0238(3) Uani 1 1 d . . .
O9 O -0.14453(16) 0.93898(15) 0.06564(12) 0.0342(4) Uani 1 1 d . . .
C1 C 0.0000 0.45712(19) 0.2500 0.0162(5) Uani 1 2 d S . .
C2 C 0.0095(2) 0.40183(14) 0.16556(13) 0.0175(3) Uani 1 1 d . . .
H2 H 0.0168 0.4389 0.1098 0.021 Uiso 1 1 calc R . .
C3 C -0.0080(2) 0.70892(14) -0.16521(13) 0.0166(3) Uani 1 1 d . . .
C4 C 0.0000 0.7632(2) -0.2500 0.0180(5) Uani 1 2 d S . .
H4A H 0.0000 0.8373 -0.2500 0.022 Uiso 1 2 calc SR . .
C5 C 0.0000 0.5765(2) 0.2500 0.0163(5) Uani 1 2 d S . .
C6 C -0.0111(2) 0.77224(14) -0.07453(13) 0.0177(3) Uani 1 1 d . . .
C7 C 0.5251(2) 1.10672(16) 0.12838(14) 0.0211(4) Uani 1 1 d . . .
C8 C 0.40338(19) 1.04598(16) 0.12884(13) 0.0191(4) Uani 1 1 d . . .
H8 H 0.3166 1.0794 0.1278 0.023 Uiso 1 1 calc R . .
C9 C 0.41234(18) 0.93537(15) 0.13089(13) 0.0172(3) Uani 1 1 d . . .
C10 C 0.54373(19) 0.88459(15) 0.13419(13) 0.0177(3) Uani 1 1 d . . .
H10 H 0.5504 0.8107 0.1374 0.021 Uiso 1 1 calc R . .
C11 C -0.33585(18) 0.94534(15) 0.13266(13) 0.0176(3) Uani 1 1 d . . .
C12 C -0.3462(2) 1.05654(17) 0.12869(14) 0.0219(4) Uani 1 1 d . . .
H12 H -0.2663 1.0970 0.1263 0.026 Uiso 1 1 calc R . .
C13 C 0.5115(2) 1.22492(16) 0.12569(18) 0.0296(5) Uani 1 1 d . . .
C14 C 0.28355(19) 0.87159(15) 0.13465(13) 0.0179(3) Uani 1 1 d . . .
C15 C -0.19677(19) 0.89658(16) 0.12638(13) 0.0184(3) Uani 1 1 d . . .
K1 K 0.3234(2) 0.5588(2) 0.1608(2) 0.0510(5) Uani 0.50 1 d P . 1
OW1 O 0.3778(7) 0.5681(6) 0.1573(7) 0.0626(19) Uani 0.50 1 d P A 2
OW2 O 0.2414(2) 0.42401(16) -0.00362(16) 0.0479(5) Uani 1 1 d . . .
OW3 O 0.3817(3) 0.49040(17) 0.3638(2) 0.0619(6) Uani 1 1 d . . .
