#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000106.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_4000106
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C27 H28 Co3 O26'
_chemical_formula_weight         945.28
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.7265(2)
_cell_length_b                   16.7265(2)
_cell_length_c                   20.5822(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     4986.92(13)
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34961
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepi
_exptl_crystal_F_000             2874
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(11)
_refine_ls_extinction_coef       0.0064(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0298
_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)+(0.0532P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                3994
_reflns_number_total             4519
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P6(5)22
_cod_database_code               4000106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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 0.25536(2) 0.0000 0.0000 0.02395(10) Uani 1 2 d S . .
Co2 Co 0.613670(18) 0.676891(18) -0.017461(16) 0.02781(9) Uani 1 1 d . . .
O1 O 0.68424(10) 0.82611(10) -0.00658(9) 0.0317(3) Uani 1 1 d . . .
O2 O 0.76070(10) 0.75505(10) -0.02752(8) 0.0326(3) Uani 1 1 d . . .
O3 O 0.10568(9) -0.07532(10) -0.00128(8) 0.0306(3) Uani 1 1 d . . .
O4 O 0.46102(10) 0.44555(11) -0.00313(10) 0.0422(4) Uani 1 1 d . . .
O5 O 0.60522(11) 0.55190(10) -0.02440(10) 0.0410(4) Uani 1 1 d . . .
O6 O 0.37215(11) 0.52415(11) -0.01714(11) 0.0444(5) Uani 1 1 d . . .
H6 H 0.4148 0.5145 -0.0243 0.067 Uiso 1 1 calc R . .
O7 O 0.48651(11) 0.66690(11) -0.00316(10) 0.0469(5) Uani 1 1 d . . .
O8 O 0.49524(11) 0.08404(10) -0.00411(10) 0.0408(4) Uani 1 1 d . . .
O9 O 0.38233(10) 0.11564(10) 0.01376(9) 0.0325(4) Uani 1 1 d . . .
OW1 O 0.26838(12) 0.02287(12) -0.10128(8) 0.0374(4) Uani 1 1 d D . .
HW1A H 0.240(2) 0.047(2) -0.1145(15) 0.070 Uiso 1 1 d D . .
HW1B H 0.253(2) -0.023(2) -0.1206(16) 0.070 Uiso 1 1 d D . .
OW2 O 0.59573(14) 0.67773(14) -0.11995(10) 0.0495(5) Uani 1 1 d D . .
HW2A H 0.619(2) 0.7241(19) -0.1348(18) 0.070 Uiso 1 1 d D . .
HW2B H 0.556(2) 0.635(2) -0.1363(17) 0.070 Uiso 1 1 d D . .
OW3 O 0.63819(16) 0.67912(14) 0.08214(9) 0.0545(5) Uani 1 1 d D . .
HW3A H 0.610(2) 0.629(2) 0.1086(16) 0.070 Uiso 1 1 d D . .
HW3B H 0.636(2) 0.720(2) 0.1040(17) 0.070 Uiso 1 1 d D . .
C1 C 0.84925(12) 0.91698(12) -0.00563(10) 0.0209(4) Uani 1 1 d . . .
C2 C 0.01557(12) 0.08280(12) 0.00581(9) 0.0219(4) Uani 1 1 d . . .
H2 H 0.0711 0.1381 0.0098 0.026 Uiso 1 1 calc R . .
C3 C 0.01577(15) 0.0000 0.0000 0.0203(5) Uani 1 2 d S . .
C4 C 0.84920(16) 1.0000 0.0000 0.0229(6) Uani 1 2 d S . .
H4 H 0.7936 1.0000 0.0000 0.028 Uiso 1 2 calc SR . .
C5 C 0.76050(13) 0.82847(12) -0.01352(10) 0.0236(4) Uani 1 1 d . . .
C6 C 0.10554(16) 0.0000 0.0000 0.0241(6) Uani 1 2 d S . .
C7 C 0.57350(13) 0.39943(13) -0.00600(9) 0.0214(4) Uani 1 1 d . . .
C8 C 0.66682(13) 0.42725(13) -0.00370(10) 0.0227(4) Uani 1 1 d . . .
H8 H 0.7109 0.4897 -0.0056 0.027 Uiso 1 1 calc R . .
C9 C 0.69434(12) 0.36116(13) 0.00141(9) 0.0213(4) Uani 1 1 d . . .
C10 C 0.62814(13) 0.26749(13) 0.00229(10) 0.0223(4) Uani 1 1 d . . .
H10 H 0.6465 0.2234 0.0036 0.027 Uiso 1 1 calc R . .
C11 C 0.53443(13) 0.23973(13) 0.00124(9) 0.0205(4) Uani 1 1 d . . .
C12 C 0.50713(13) 0.30615(12) -0.00259(9) 0.0217(4) Uani 1 1 d . . .
H12 H 0.4447 0.2880 -0.0029 0.026 Uiso 1 1 calc R . .
C13 C 0.54494(14) 0.47141(13) -0.01167(10) 0.0244(4) Uani 1 1 d . . .
C14 C 0.40447(13) 0.61030(14) -0.00651(10) 0.0245(4) Uani 1 1 d . . .
C15 C 0.46464(13) 0.13936(13) 0.00379(10) 0.0230(4) Uani 1 1 d . . .
OW4 O 0.84957(17) 0.66238(14) 0.00866(13) 0.0583(6) Uani 1 1 d D . .
HW4A H 0.835(2) 0.694(2) -0.0059(18) 0.070 Uiso 1 1 d D . .
HW4B H 0.829(2) 0.627(2) 0.0363(15) 0.070 Uiso 1 1 d D . .
