#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020079.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_4020079
loop_
_publ_author_name
'Qinghai Zhang'
'Wei Xu'
'Xiyan Lu'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1505
_journal_page_last               1507
_journal_paper_doi               10.1021/jo048414o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C17 H22 O6'
_chemical_formula_weight         322.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.729(2)
_cell_angle_beta                 78.798(2)
_cell_angle_gamma                70.320(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7951(11)
_cell_length_b                   9.1204(12)
_cell_length_c                   11.2495(14)
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.062
_cell_measurement_theta_min      4.769
_cell_volume                     829.00(18)
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4836
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51502
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.212
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3497
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0476
_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)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                2523
_reflns_number_total             3497
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4020079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O1 O 0.65478(15) 0.60570(18) 0.77373(13) 0.0694(4) Uani 1 1 d . . .
O2 O 0.53507(15) 0.53865(15) 0.64355(11) 0.0548(3) Uani 1 1 d . . .
O3 O 0.34150(17) 0.42565(13) 0.88837(12) 0.0605(4) Uani 1 1 d . . .
O4 O 0.13698(15) 0.58906(14) 0.79660(12) 0.0566(4) Uani 1 1 d . . .
O5 O 0.31325(15) 1.06886(13) 0.54241(9) 0.0488(3) Uani 1 1 d . . .
O6 O 0.0662(2) 1.2201(3) 0.60073(19) 0.1487(11) Uani 1 1 d . . .
C1 C 0.36258(19) 0.75110(17) 0.91868(13) 0.0361(3) Uani 1 1 d . . .
C2 C 0.35900(17) 0.67897(16) 0.80380(13) 0.0346(3) Uani 1 1 d . . .
C3 C 0.27141(19) 0.82271(17) 0.72118(14) 0.0369(4) Uani 1 1 d D . .
C4 C 0.33949(18) 0.94628(17) 0.74087(13) 0.0356(3) Uani 1 1 d . . .
C5 C 0.39193(19) 0.90941(17) 0.86745(13) 0.0363(3) Uani 1 1 d . . .
C6 C 0.3112(2) 1.0361(2) 0.95105(15) 0.0458(4) Uani 1 1 d . . .
C7 C 0.2296(2) 1.0156(2) 1.06047(16) 0.0521(5) Uani 1 1 d . . .
C8 C 0.1992(3) 0.8652(3) 1.11109(17) 0.0611(5) Uani 1 1 d . . .
C9 C 0.2050(2) 0.7715(2) 1.00968(16) 0.0501(4) Uani 1 1 d . . .
C10 C 0.53357(19) 0.60470(18) 0.74162(14) 0.0397(4) Uani 1 1 d . . .
C11 C 0.6940(3) 0.4592(3) 0.5798(2) 0.0641(6) Uani 1 1 d . . .
C12 C 0.28005(19) 0.54932(17) 0.83478(14) 0.0385(4) Uani 1 1 d . . .
C13 C 0.0494(3) 0.4752(3) 0.8264(3) 0.0742(7) Uani 1 1 d D . .
C14 C 0.3606(2) 1.06037(17) 0.65796(13) 0.0402(4) Uani 1 1 d . . .
C15 C 0.4419(3) 1.1776(2) 0.66246(19) 0.0559(5) Uani 1 1 d D . .
C16 C 0.1630(2) 1.1513(2) 0.52395(17) 0.0582(5) Uani 1 1 d . . .
C17 C 0.1344(4) 1.1448(4) 0.3990(2) 0.0777(7) Uani 1 1 d D . .
H1 H 0.454(2) 0.6839(19) 0.9562(14) 0.041(4) Uiso 1 1 d . . .
H2 H 0.290(2) 0.8019(18) 0.6361(15) 0.041(4) Uiso 1 1 d . . .
H3 H 0.1538(18) 0.8506(19) 0.7530(14) 0.045(4) Uiso 1 1 d D . .
H4 H 0.511(2) 0.8934(19) 0.8565(15) 0.046(4) Uiso 1 1 d . . .
H5 H 0.326(2) 1.132(2) 0.9203(17) 0.062(6) Uiso 1 1 d . . .
H6 H 0.189(2) 1.102(2) 1.1067(17) 0.061(5) Uiso 1 1 d . . .
H7 H 0.286(3) 0.803(3) 1.162(2) 0.085(7) Uiso 1 1 d . . .
H8 H 0.097(3) 0.883(3) 1.160(2) 0.075(6) Uiso 1 1 d . . .
H9 H 0.195(3) 0.666(3) 1.0416(18) 0.070(6) Uiso 1 1 d . . .
H10 H 0.112(2) 0.822(2) 0.9650(16) 0.053(5) Uiso 1 1 d . . .
H11 H 0.753(3) 0.535(3) 0.551(2) 0.092(8) Uiso 1 1 d . . .
H12 H 0.674(3) 0.424(3) 0.511(2) 0.093(8) Uiso 1 1 d . . .
H13 H 0.756(3) 0.387(3) 0.632(2) 0.082(8) Uiso 1 1 d . . .
H14 H 0.085(5) 0.406(4) 0.762(3) 0.139(16) Uiso 1 1 d D . .
H15 H 0.080(4) 0.407(3) 0.902(2) 0.131(11) Uiso 1 1 d D . .
H16 H -0.061(2) 0.533(3) 0.838(2) 0.112(10) Uiso 1 1 d D . .
H17 H 0.523(2) 1.180(2) 0.5894(16) 0.070(6) Uiso 1 1 d D . .
H18 H 0.367(3) 1.285(3) 0.669(2) 0.103(8) Uiso 1 1 d . . .
H19 H 0.499(3) 1.151(3) 0.733(2) 0.081(7) Uiso 1 1 d . . .
H20 H 0.134(5) 1.045(3) 0.386(3) 0.142(14) Uiso 1 1 d D . .
H21 H 0.216(3) 1.165(4) 0.337(3) 0.140(13) Uiso 1 1 d D . .
H22 H 0.029(3) 1.212(3) 0.394(3) 0.129(11) Uiso 1 1 d D . .
