#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020051.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_4020051
loop_
_publ_author_name
'Shengming Ma'
'Lianghua Lu'
'Ping Lu'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1063
_journal_page_last               1065
_journal_paper_doi               10.1021/jo048430l
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C17 H16 O6'
_chemical_formula_weight         316.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.516(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4395(11)
_cell_length_b                   11.5890(14)
_cell_length_c                   15.0764(18)
_cell_measurement_reflns_used    1413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.520
_cell_measurement_theta_min      4.488
_cell_volume                     1596.6(3)
_diffrn_ambient_temperature      293(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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9566
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55382
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.189
_refine_ls_extinction_coef       0.0141(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0455
_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)+(0.0295P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                1893
_reflns_number_total             3722
_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(1)/n
_cod_database_code               4020051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
O1 O 0.06769(13) 0.56154(11) 0.18508(8) 0.0520(4) Uani 1 1 d . . .
O2 O 0.21875(12) 0.44720(10) 0.13211(8) 0.0442(3) Uani 1 1 d . . .
O3 O 0.10455(15) 0.07600(13) 0.16572(11) 0.0819(5) Uani 1 1 d . . .
O4 O -0.11152(14) 0.09659(12) 0.06758(9) 0.0674(5) Uani 1 1 d . . .
O5 O 0.06125(16) 0.47948(12) 0.37344(10) 0.0702(5) Uani 1 1 d . . .
O6 O 0.10450(13) 0.29013(11) 0.38460(8) 0.0541(4) Uani 1 1 d . . .
C1 C 0.14305(19) 0.47692(16) 0.19477(12) 0.0391(4) Uani 1 1 d . . .
C2 C 0.16980(17) 0.38698(14) 0.26617(11) 0.0350(4) Uani 1 1 d . . .
C3 C 0.25703(18) 0.30829(16) 0.24539(12) 0.0360(4) Uani 1 1 d . . .
C4 C 0.29532(18) 0.33884(14) 0.15739(11) 0.0384(4) Uani 1 1 d . . .
C5 C 0.2348(2) 0.25173(19) 0.07977(14) 0.0469(5) Uani 1 1 d D . .
C6 C 0.0728(2) 0.22938(16) 0.05918(12) 0.0435(5) Uani 1 1 d . . .
C7 C 0.0264(2) 0.12676(16) 0.10322(13) 0.0464(5) Uani 1 1 d . . .
C8 C -0.1650(4) -0.0039(3) 0.1058(3) 0.0811(9) Uani 1 1 d . . .
C9 C -0.0239(3) 0.2965(2) 0.00538(16) 0.0716(7) Uani 1 1 d . . .
C10 C 0.10622(18) 0.39339(17) 0.34646(12) 0.0419(5) Uani 1 1 d . . .
C11 C 0.0405(4) 0.2860(3) 0.4626(2) 0.0718(8) Uani 1 1 d D . .
C12 C 0.45757(19) 0.35771(16) 0.16680(12) 0.0413(5) Uani 1 1 d . . .
C13 C 0.5085(3) 0.4575(2) 0.13528(15) 0.0587(6) Uani 1 1 d . . .
C14 C 0.6565(3) 0.4698(3) 0.14009(18) 0.0746(8) Uani 1 1 d . . .
C15 C 0.7531(3) 0.3845(3) 0.17714(16) 0.0706(7) Uani 1 1 d . . .
C16 C 0.7039(2) 0.2860(2) 0.20894(16) 0.0657(6) Uani 1 1 d . . .
C17 C 0.5566(2) 0.2719(2) 0.20361(14) 0.0532(5) Uani 1 1 d . . .
H1 H 0.2926(16) 0.2408(14) 0.2777(11) 0.041(5) Uiso 1 1 d . . .
H2 H 0.2566(18) 0.2830(14) 0.0257(12) 0.054(6) Uiso 1 1 d . . .
H3 H 0.2904(17) 0.1785(13) 0.0942(11) 0.050(5) Uiso 1 1 d D . .
H4 H -0.163(3) 0.012(2) 0.166(2) 0.135(14) Uiso 1 1 d . . .
H5 H -0.264(4) -0.013(2) 0.073(2) 0.148(12) Uiso 1 1 d . . .
H6 H -0.102(3) -0.068(2) 0.1046(18) 0.125(12) Uiso 1 1 d . . .
H7 H 0.009(2) 0.3646(18) -0.0248(14) 0.084(7) Uiso 1 1 d . . .
H8 H -0.125(2) 0.2820(15) -0.0061(12) 0.063(6) Uiso 1 1 d . . .
H9 H 0.084(3) 0.342(3) 0.506(2) 0.141(13) Uiso 1 1 d . . .
H10 H -0.054(2) 0.313(2) 0.444(2) 0.154(14) Uiso 1 1 d D . .
H11 H 0.056(2) 0.210(2) 0.4837(16) 0.108(10) Uiso 1 1 d . . .
H12 H 0.439(2) 0.5166(17) 0.1113(13) 0.070(7) Uiso 1 1 d . . .
H13 H 0.690(2) 0.5352(19) 0.1202(15) 0.089(8) Uiso 1 1 d . . .
H14 H 0.853(2) 0.3960(16) 0.1779(13) 0.074(7) Uiso 1 1 d . . .
H15 H 0.769(2) 0.2242(17) 0.2357(12) 0.067(7) Uiso 1 1 d . . .
H16 H 0.5281(18) 0.2025(15) 0.2280(12) 0.056(6) Uiso 1 1 d . . .
