#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/65/4116566.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_4116566
loop_
_publ_author_name
'Heiko Weiner'
'Richard G. Finke'
_publ_section_title
;
 An All-Inorganic, Polyoxometalate-Based Catechol Dioxygenase That
 Exhibits > 100000 Catalytic Turnovers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9831
_journal_page_last               9842
_journal_paper_doi               10.1021/ja991503b
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C13 H20 O2'
_chemical_formula_weight         208.29
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6940(8)
_cell_length_b                   10.0875(8)
_cell_length_c                   11.8878(9)
_cell_measurement_temperature    162(2)
_cell_volume                     1232.39(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      162(2)
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7926
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       irregular
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0028(30)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_obs          0.0508
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0663P)²+0.1995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1397
_refine_ls_wR_factor_obs         0.1215
_reflns_number_observed          1953
_reflns_number_total             2910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja991503b_2.cif
_cod_data_source_block           cmpd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+0.1995P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+0.1995P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1232.4(2)
_cod_database_code               4116566
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.77258(10) 0.22135(10) 0.64085(9) 0.0317(3) Uani 1 d .
O2 O 0.68657(12) 0.05544(12) 0.52258(11) 0.0439(4) Uani 1 d .
C1 C 0.6644(2) 0.1519(2) 0.57566(13) 0.0305(4) Uani 1 d .
C2 C 0.53945(15) 0.20180(15) 0.57779(13) 0.0279(4) Uani 1 d .
H2A H 0.46338(15) 0.15659(15) 0.53460(13) 0.033 Uiso 1 calc R
C3 C 0.52656(14) 0.31155(14) 0.63955(12) 0.0246(3) Uani 1 d .
C4 C 0.64352(14) 0.37672(15) 0.70585(13) 0.0259(3) Uani 1 d .
H4A H 0.63720(14) 0.45274(15) 0.75113(13) 0.031 Uiso 1 calc R
C5 C 0.76146(14) 0.33182(14) 0.70477(13) 0.0256(3) Uani 1 d .
C6 C 0.39465(14) 0.3660(2) 0.64393(13) 0.0270(4) Uani 1 d .
C7 C 0.3815(2) 0.3403(2) 0.76747(14) 0.0400(4) Uani 1 d .
H7A H 0.2976(2) 0.3743(2) 0.77304(14) 0.060 Uiso 1 calc R
H7B H 0.4521(2) 0.3855(2) 0.82508(14) 0.060 Uiso 1 calc R
H7C H 0.3865(2) 0.2448(2) 0.78314(14) 0.060 Uiso 1 calc R
C8 C 0.3872(2) 0.5157(2) 0.6205(2) 0.0390(4) Uani 1 d .
H8A H 0.3021(2) 0.5490(2) 0.6236(2) 0.058 Uiso 1 calc R
H8B H 0.3987(2) 0.5331(2) 0.5428(2) 0.058 Uiso 1 calc R
H8C H 0.4560(2) 0.5607(2) 0.6800(2) 0.058 Uiso 1 calc R
C9 C 0.2819(2) 0.2995(2) 0.5536(2) 0.0404(4) Uani 1 d .
H9A H 0.1993(2) 0.3370(2) 0.5591(2) 0.061 Uiso 1 calc R
H9B H 0.2831(2) 0.2040(2) 0.5689(2) 0.061 Uiso 1 calc R
H9C H 0.2911(2) 0.3149(2) 0.4748(2) 0.061 Uiso 1 calc R
C10 C 0.89356(14) 0.3868(2) 0.76880(14) 0.0308(4) Uani 1 d .
C11 C 0.9746(2) 0.4047(2) 0.6814(2) 0.0461(5) Uani 1 d .
H11A H 1.0604(2) 0.4403(2) 0.7222(2) 0.069 Uiso 1 calc R
H11B H 0.9300(2) 0.4664(2) 0.6196(2) 0.069 Uiso 1 calc R
H11C H 0.9850(2) 0.3188(2) 0.6465(2) 0.069 Uiso 1 calc R
C12 C 0.8809(2) 0.5197(2) 0.8262(2) 0.0365(4) Uani 1 d .
H12A H 0.9676(2) 0.5530(2) 0.8670(2) 0.055 Uiso 1 calc R
H12B H 0.8299(2) 0.5079(2) 0.8825(2) 0.055 Uiso 1 calc R
H12C H 0.8369(2) 0.5834(2) 0.7660(2) 0.055 Uiso 1 calc R
C13 C 0.9613(2) 0.2881(2) 0.8645(2) 0.0527(5) Uani 1 d .
H13A H 1.0472(2) 0.3225(2) 0.9068(2) 0.079 Uiso 1 calc R
H13B H 0.9715(2) 0.2027(2) 0.8286(2) 0.079 Uiso 1 calc R
H13C H 0.9086(2) 0.2760(2) 0.9193(2) 0.079 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C5 O1 C1 122.12(12)
O2 C1 O1 116.10(14)
O2 C1 C2 127.26(15)
O1 C1 C2 116.64(13)
C3 C2 C1 122.06(14)
C2 C3 C4 117.78(14)
C2 C3 C6 123.02(13)
C4 C3 C6 119.18(13)
C5 C4 C3 121.10(14)
C4 C5 O1 120.29(13)
C4 C5 C10 128.33(14)
O1 C5 C10 111.38(12)
C3 C6 C9 111.96(13)
C3 C6 C8 110.50(12)
C9 C6 C8 108.22(13)
C3 C6 C7 107.53(12)
C9 C6 C7 109.55(14)
C8 C6 C7 109.04(13)
C5 C10 C12 111.13(12)
C5 C10 C13 108.60(14)
C12 C10 C13 108.68(14)
C5 C10 C11 108.99(13)
C12 C10 C11 109.60(14)
C13 C10 C11 109.82(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C5 1.372(2)
O1 C1 1.391(2)
O2 C1 1.218(2)
C1 C2 1.435(2)
C2 C3 1.356(2)
C3 C4 1.440(2)
C3 C6 1.528(2)
C4 C5 1.344(2)
C5 C10 1.513(2)
C6 C9 1.530(2)
C6 C8 1.533(2)
C6 C7 1.536(2)
C10 C12 1.527(2)
C10 C13 1.535(2)
C10 C11 1.537(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9173433
