#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105122.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_7105122
loop_
_publ_author_name
'Nicolaou, K C'
'Dong, Lin'
'Deng, Lujiang'
'Talbot, Adam C'
'Chen, David Y-K'
_publ_section_title
;
 Synthesis of functionalized maoecrystal V core structures.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              70
_journal_page_last               72
_journal_paper_doi               10.1039/b917045f
_journal_volume                  46
_journal_year                    2009
_chemical_formula_moiety         'C17 H18 O5'
_chemical_formula_sum            'C17 H18 O5'
_chemical_formula_weight         302.31
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.55(3)
_cell_angle_beta                 101.29(3)
_cell_angle_gamma                105.65(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9635(14)
_cell_length_b                   8.8693(18)
_cell_length_c                   12.590(3)
_cell_measurement_reflns_used    2398
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.0133
_cell_measurement_theta_min      2.4411
_cell_volume                     717.3(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area deterctor'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10361
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, R.H. (1995) Acta Cryst A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0950P)²+0.2246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2020
_reflns_number_gt                2878
_reflns_number_total             3522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917045f.txt
_cod_data_source_block           2
_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               7105122
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
O5 O 1.0878(2) 0.85238(19) 0.57991(13) 0.0301(4) Uani 1 1 d . . .
O1 O 0.9669(2) 0.79886(18) 0.92265(12) 0.0282(4) Uani 1 1 d . . .
O4 O 0.8707(3) 0.38628(19) 0.80683(14) 0.0322(4) Uani 1 1 d . . .
O2 O 0.5050(3) 0.31020(19) 0.58627(14) 0.0344(4) Uani 1 1 d . . .
O3 O 1.1586(3) 0.5760(2) 0.90982(15) 0.0382(4) Uani 1 1 d . . .
C1 C 1.0436(3) 0.8347(2) 0.75648(18) 0.0240(5) Uani 1 1 d . . .
C2 C 1.1586(3) 0.9125(3) 0.69118(18) 0.0248(5) Uani 1 1 d . . .
C3 C 0.9837(4) 0.5369(3) 0.85756(18) 0.0274(5) Uani 1 1 d . . .
C4 C 0.8401(3) 0.7056(2) 0.72878(18) 0.0241(5) Uani 1 1 d . . .
C5 C 0.5863(4) 0.4416(3) 0.64798(19) 0.0280(5) Uani 1 1 d . . .
C6 C 1.3353(3) 1.0417(3) 0.74280(19) 0.0286(5) Uani 1 1 d . . .
H6 H 1.4174 1.0958 0.6997 0.034 Uiso 1 1 calc R . .
C7 C 0.7804(3) 0.5594(3) 0.63489(18) 0.0268(5) Uani 1 1 d . . .
H7A H 0.8927 0.5101 0.6391 0.032 Uiso 1 1 calc R . .
H7B H 0.7539 0.5903 0.5623 0.032 Uiso 1 1 calc R . .
C8 C 1.2751(4) 1.0158(3) 0.9247(2) 0.0294(5) Uani 1 1 d . . .
H8 H 1.3128 1.0506 1.0031 0.035 Uiso 1 1 calc R . .
C9 C 1.1027(3) 0.8878(3) 0.87067(19) 0.0263(5) Uani 1 1 d . . .
C10 C 0.6657(3) 0.7849(3) 0.7112(2) 0.0287(5) Uani 1 1 d . . .
H10A H 0.6894 0.8710 0.7766 0.034 Uiso 1 1 calc R . .
H10B H 0.6678 0.8339 0.6455 0.034 Uiso 1 1 calc R . .
C11 C 0.8531(3) 0.6518(3) 0.84186(18) 0.0247(5) Uani 1 1 d . . .
C12 C 1.3905(4) 1.0908(3) 0.8581(2) 0.0315(5) Uani 1 1 d . . .
H12 H 1.5111 1.1785 0.8923 0.038 Uiso 1 1 calc R . .
C13 C 0.6345(4) 0.5738(3) 0.85224(19) 0.0291(5) Uani 1 1 d . . .
H13A H 0.5879 0.6532 0.8958 0.035 Uiso 1 1 calc R . .
H13B H 0.6319 0.4840 0.8907 0.035 Uiso 1 1 calc R . .
C14 C 0.4531(4) 0.6593(3) 0.6941(2) 0.0330(6) Uani 1 1 d . . .
H14A H 0.3688 0.7038 0.7372 0.040 Uiso 1 1 calc R . .
H14B H 0.3789 0.6295 0.6147 0.040 Uiso 1 1 calc R . .
C15 C 1.2092(4) 0.9222(3) 0.5100(2) 0.0364(6) Uani 1 1 d . . .
H15A H 1.2249 1.0370 0.5210 0.055 Uiso 1 1 calc R . .
H15B H 1.1408 0.8703 0.4323 0.055 Uiso 1 1 calc R . .
H15C H 1.3452 0.9070 0.5288 0.055 Uiso 1 1 calc R . .
C16 C 0.4907(4) 0.5113(3) 0.7340(2) 0.0299(5) Uani 1 1 d . . .
H16 H 0.3579 0.4328 0.7350 0.036 Uiso 1 1 calc R . .
C17 C 0.9691(4) 0.2630(3) 0.8201(2) 0.0350(6) Uani 1 1 d . . .
H17A H 1.0943 0.2877 0.7929 0.052 Uiso 1 1 calc R . .
H17B H 0.8744 0.1589 0.7776 0.052 Uiso 1 1 calc R . .
H17C H 1.0051 0.2593 0.8987 0.052 Uiso 1 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O5 C15 117.38(19) . . ?
C9 O1 C11 105.30(16) . . ?
C3 O4 C17 116.61(19) . . ?
C9 C1 C2 119.8(2) . . ?
C9 C1 C4 107.36(19) . . ?
C2 C1 C4 132.5(2) . . ?
O5 C2 C1 115.5(2) . . ?
O5 C2 C6 125.6(2) . . ?
C1 C2 C6 118.8(2) . . ?
O3 C3 O4 124.7(2) . . ?
O3 C3 C11 125.0(2) . . ?
O4 C3 C11 110.28(19) . . ?
C1 C4 C7 122.82(18) . . ?
C1 C4 C10 108.48(17) . . ?
C7 C4 C10 107.46(18) . . ?
C1 C4 C11 99.47(17) . . ?
C7 C4 C11 109.60(17) . . ?
C10 C4 C11 108.15(17) . . ?
O2 C5 C16 123.5(2) . . ?
O2 C5 C7 122.2(2) . . ?
C16 C5 C7 113.76(19) . . ?
C12 C6 C2 119.6(2) . . ?
C12 C6 H6 120.2 . . ?
C2 C6 H6 120.2 . . ?
C4 C7 C5 107.07(18) . . ?
C4 C7 H7A 110.3 . . ?
C5 C7 H7A 110.3 . . ?
C4 C7 H7B 110.3 . . ?
C5 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C9 C8 C12 116.3(2) . . ?
C9 C8 H8 121.8 . . ?
C12 C8 H8 121.8 . . ?
C8 C9 C1 123.1(2) . . ?
C8 C9 O1 124.8(2) . . ?
C1 C9 O1 112.04(19) . . ?
C14 C10 C4 110.63(17) . . ?
C14 C10 H10A 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C14 C10 H10B 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O1 C11 C13 114.76(17) . . ?
O1 C11 C3 105.71(18) . . ?
C13 C11 C3 110.39(18) . . ?
O1 C11 C4 103.43(16) . . ?
C13 C11 C4 108.94(19) . . ?
C3 C11 C4 113.53(17) . . ?
C8 C12 C6 122.3(2) . . ?
C8 C12 H12 118.8 . . ?
C6 C12 H12 118.8 . . ?
C11 C13 C16 108.12(18) . . ?
C11 C13 H13A 110.1 . . ?
C16 C13 H13A 110.1 . . ?
C11 C13 H13B 110.1 . . ?
C16 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C16 C14 C10 107.54(19) . . ?
C16 C14 H14A 110.2 . . ?
C10 C14 H14A 110.2 . . ?
C16 C14 H14B 110.2 . . ?
C10 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 C14 103.47(19) . . ?
C5 C16 C13 114.58(19) . . ?
C14 C16 C13 106.37(19) . . ?
C5 C16 H16 110.7 . . ?
C14 C16 H16 110.7 . . ?
C13 C16 H16 110.7 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C2 1.362(3) . ?
O5 C15 1.430(3) . ?
O1 C9 1.392(3) . ?
O1 C11 1.448(3) . ?
O4 C3 1.339(3) . ?
O4 C17 1.451(3) . ?
O2 C5 1.219(3) . ?
O3 C3 1.194(3) . ?
C1 C9 1.386(3) . ?
C1 C2 1.386(3) . ?
C1 C4 1.501(3) . ?
C2 C6 1.398(3) . ?
C3 C11 1.547(3) . ?
C4 C7 1.521(3) . ?
C4 C10 1.557(3) . ?
C4 C11 1.561(3) . ?
C5 C16 1.518(3) . ?
C5 C7 1.524(3) . ?
C6 C12 1.396(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.381(3) . ?
C8 C12 1.390(3) . ?
C8 H8 0.9500 . ?
C10 C14 1.547(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.533(3) . ?
C12 H12 0.9500 . ?
C13 C16 1.548(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.542(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
