#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015333.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_7015333
loop_
_publ_author_name
'Wu, Chung-Yeh'
'Lin, Ying-Chih'
'Chou, Pi-Tai'
'Wang, Yu'
'Liu, Yi-Hung'
_publ_section_title
;
 One-pot synthesis of substituted benzene via intermolecular [2+2+2]
 cycloaddition catalyzed by air-stable Ru(II)-complex.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3748
_journal_page_last               3753
_journal_paper_doi               10.1039/c0dt01502d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C34 H26 O8'
_chemical_formula_weight         562.55
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.79120(10)
_cell_length_b                   13.56520(10)
_cell_length_c                   24.5222(2)
_cell_measurement_reflns_used    17758
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.5905
_cell_measurement_theta_min      3.2602
_cell_volume                     2891.35(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23056
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.454
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0405
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                4723
_reflns_number_total             5278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01502d.txt
_cod_data_source_block           ic13734
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015333
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 0.63804(13) 0.51056(8) 0.06577(5) 0.0633(3) Uani 1 1 d . . .
O2 O 0.50227(11) 0.38301(7) 0.08977(4) 0.0498(3) Uani 1 1 d . . .
O3 O 0.86820(16) 0.55605(10) 0.21753(6) 0.0815(4) Uani 1 1 d . . .
O4 O 0.63497(13) 0.49406(10) 0.19018(5) 0.0683(4) Uani 1 1 d . . .
O5 O 0.99638(16) 0.37842(13) 0.28637(5) 0.0827(4) Uani 1 1 d . . .
O6 O 1.19837(13) 0.42038(8) 0.24541(4) 0.0594(3) Uani 1 1 d . . .
O7 O 1.18394(13) 0.18669(9) 0.23157(5) 0.0632(3) Uani 1 1 d . . .
O8 O 1.30288(11) 0.25382(9) 0.16653(4) 0.0580(3) Uani 1 1 d . . .
C1 C 0.82815(13) 0.29778(9) 0.08653(5) 0.0366(3) Uani 1 1 d . . .
C2 C 0.77026(14) 0.37624(9) 0.11389(5) 0.0374(3) Uani 1 1 d . . .
C3 C 0.84412(14) 0.40857(9) 0.16521(5) 0.0397(3) Uani 1 1 d . . .
C4 C 0.97994(14) 0.36284(9) 0.18908(5) 0.0397(3) Uani 1 1 d . . .
C5 C 1.03917(13) 0.28503(9) 0.16203(5) 0.0372(3) Uani 1 1 d . . .
C6 C 0.96303(14) 0.24969(9) 0.11152(5) 0.0367(3) Uani 1 1 d . . .
C7 C 0.74898(14) 0.26786(9) 0.03028(5) 0.0377(3) Uani 1 1 d . . .
C8 C 0.61955(16) 0.21024(11) 0.02468(5) 0.0492(3) Uani 1 1 d . . .
H8A H 0.5834 0.1869 0.0560 0.059 Uiso 1 1 calc R . .
C9 C 0.54047(17) 0.18591(13) -0.02781(6) 0.0581(4) Uani 1 1 d . . .
H9A H 0.4534 0.1462 -0.0308 0.070 Uiso 1 1 calc R . .
C10 C 0.58968(17) 0.21968(11) -0.07396(6) 0.0523(3) Uani 1 1 d . . .
H10A H 0.5358 0.2034 -0.1084 0.063 Uiso 1 1 calc R . .
C11 C 0.72217(15) 0.27950(9) -0.07048(5) 0.0418(3) Uani 1 1 d . . .
C12 C 0.77744(19) 0.31455(11) -0.11848(5) 0.0525(4) Uani 1 1 d . . .
H12A H 0.7245 0.2986 -0.1531 0.063 Uiso 1 1 calc R . .
C13 C 0.9064(2) 0.37101(12) -0.11471(7) 0.0600(4) Uani 1 1 d . . .
H13A H 0.9412 0.3933 -0.1465 0.072 Uiso 1 1 calc R . .
C14 C 0.9870(2) 0.39559(11) -0.06267(7) 0.0578(4) Uani 1 1 d . . .
H14A H 1.0753 0.4341 -0.0603 0.069 Uiso 1 1 calc R . .
C15 C 0.93739(16) 0.36377(9) -0.01567(6) 0.0454(3) Uani 1 1 d . . .
H15A H 0.9919 0.3815 0.0184 0.055 Uiso 1 1 calc R . .
C16 C 0.80439(14) 0.30419(8) -0.01769(5) 0.0366(3) Uani 1 1 d . . .
C17 C 1.01738(14) 0.15599(9) 0.08892(5) 0.0377(3) Uani 1 1 d . . .
C18 C 1.14124(16) 0.15385(10) 0.06085(5) 0.0459(3) Uani 1 1 d . . .
H18A H 1.1881 0.2126 0.0530 0.055 Uiso 1 1 calc R . .
C19 C 1.19809(18) 0.06380(11) 0.04375(6) 0.0538(4) Uani 1 1 d . . .
H19A H 1.2837 0.0635 0.0256 0.065 Uiso 1 1 calc R . .
C20 C 1.12910(18) -0.02263(11) 0.05355(6) 0.0524(4) Uani 1 1 d . . .
H20A H 1.1664 -0.0814 0.0412 0.063 Uiso 1 1 calc R . .
C21 C 1.00134(16) -0.02412(10) 0.08222(5) 0.0455(3) Uani 1 1 d . . .
C22 C 0.9294(2) -0.11361(11) 0.09359(7) 0.0605(4) Uani 1 1 d . . .
H22A H 0.9646 -0.1727 0.0809 0.073 Uiso 1 1 calc R . .
C23 C 0.8100(2) -0.11446(13) 0.12271(8) 0.0697(5) Uani 1 1 d . . .
H23A H 0.7645 -0.1739 0.1300 0.084 Uiso 1 1 calc R . .
C24 C 0.7550(2) -0.02591(15) 0.14178(8) 0.0689(5) Uani 1 1 d . . .
H24A H 0.6735 -0.0270 0.1619 0.083 Uiso 1 1 calc R . .
C25 C 0.81991(17) 0.06181(11) 0.13104(6) 0.0525(3) Uani 1 1 d . . .
H25A H 0.7817 0.1199 0.1439 0.063 Uiso 1 1 calc R . .
C26 C 0.94463(14) 0.06592(9) 0.10070(5) 0.0398(3) Uani 1 1 d . . .
C27 C 0.62997(14) 0.43168(9) 0.08663(5) 0.0394(3) Uani 1 1 d . . .
C28 C 0.36038(17) 0.43180(14) 0.06730(8) 0.0659(4) Uani 1 1 d . . .
H28A H 0.2748 0.3901 0.0717 0.099 Uiso 1 1 calc R . .
H28B H 0.3602 0.4449 0.0288 0.099 Uiso 1 1 calc R . .
H28C H 0.3519 0.4928 0.0865 0.099 Uiso 1 1 calc R . .
C29 C 0.78659(16) 0.49500(10) 0.19397(5) 0.0480(3) Uani 1 1 d . . .
C30 C 0.5650(3) 0.5804(2) 0.21039(9) 0.1003(9) Uani 1 1 d . . .
H30A H 0.4554 0.5720 0.2057 0.150 Uiso 1 1 calc R . .
H30B H 0.5896 0.6373 0.1901 0.150 Uiso 1 1 calc R . .
H30C H 0.6035 0.5894 0.2488 0.150 Uiso 1 1 calc R . .
C31 C 1.05601(17) 0.38986(11) 0.24610(5) 0.0485(3) Uani 1 1 d . . .
C32 C 1.2878(3) 0.43773(16) 0.29929(8) 0.0829(6) Uani 1 1 d . . .
H32A H 1.3892 0.4596 0.2949 0.124 Uiso 1 1 calc R . .
H32B H 1.2951 0.3777 0.3203 0.124 Uiso 1 1 calc R . .
H32C H 1.2384 0.4874 0.3183 0.124 Uiso 1 1 calc R . .
C33 C 1.18214(14) 0.23459(9) 0.19084(5) 0.0400(3) Uani 1 1 d . . .
C34 C 1.4480(2) 0.2127(2) 0.19226(10) 0.0891(7) Uani 1 1 d . . .
H34A H 1.5276 0.2311 0.1714 0.134 Uiso 1 1 calc R . .
H34B H 1.4402 0.1422 0.1933 0.134 Uiso 1 1 calc R . .
H34C H 1.4724 0.2377 0.2292 0.134 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 0.0181 0.0091 '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 0.0492 0.0322 '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
C27 O2 C28 116.31(11) . . ?
C29 O4 C30 116.40(16) . . ?
C31 O6 C32 115.11(15) . . ?
C33 O8 C34 116.32(13) . . ?
C2 C1 C6 119.19(10) . . ?
C2 C1 C7 119.67(10) . . ?
C6 C1 C7 121.12(10) . . ?
C1 C2 C3 121.27(11) . . ?
C1 C2 C27 119.95(10) . . ?
C3 C2 C27 118.69(11) . . ?
C4 C3 C2 119.45(11) . . ?
C4 C3 C29 118.67(11) . . ?
C2 C3 C29 121.78(11) . . ?
C5 C4 C3 119.76(11) . . ?
C5 C4 C31 118.92(11) . . ?
C3 C4 C31 121.08(11) . . ?
C4 C5 C6 121.24(11) . . ?
C4 C5 C33 117.78(10) . . ?
C6 C5 C33 120.82(10) . . ?
C5 C6 C1 119.01(11) . . ?
C5 C6 C17 118.83(10) . . ?
C1 C6 C17 121.82(10) . . ?
C8 C7 C16 119.69(11) . . ?
C8 C7 C1 120.59(11) . . ?
C16 C7 C1 119.64(10) . . ?
C7 C8 C9 120.95(13) . . ?
C10 C9 C8 120.69(13) . . ?
C9 C10 C11 120.61(12) . . ?
C10 C11 C12 121.58(13) . . ?
C10 C11 C16 119.46(12) . . ?
C12 C11 C16 118.95(13) . . ?
C13 C12 C11 121.15(13) . . ?
C12 C13 C14 119.85(14) . . ?
C15 C14 C13 120.79(15) . . ?
C14 C15 C16 121.23(13) . . ?
C15 C16 C11 118.03(11) . . ?
C15 C16 C7 123.39(11) . . ?
C11 C16 C7 118.59(11) . . ?
C18 C17 C26 119.74(11) . . ?
C18 C17 C6 121.73(11) . . ?
C26 C17 C6 118.36(10) . . ?
C17 C18 C19 120.77(13) . . ?
C20 C19 C18 120.58(14) . . ?
C19 C20 C21 120.68(12) . . ?
C20 C21 C22 121.52(14) . . ?
C20 C21 C26 119.38(12) . . ?
C22 C21 C26 119.10(14) . . ?
C23 C22 C21 121.02(16) . . ?
C22 C23 C24 120.11(14) . . ?
C25 C24 C23 120.60(16) . . ?
C24 C25 C26 121.06(15) . . ?
C25 C26 C21 118.09(12) . . ?
C25 C26 C17 123.07(12) . . ?
C21 C26 C17 118.83(12) . . ?
O1 C27 O2 125.58(12) . . ?
O1 C27 C2 122.60(12) . . ?
O2 C27 C2 111.81(10) . . ?
O3 C29 O4 124.76(13) . . ?
O3 C29 C3 123.65(14) . . ?
O4 C29 C3 111.59(12) . . ?
O5 C31 O6 125.79(13) . . ?
O5 C31 C4 123.23(14) . . ?
O6 C31 C4 110.81(12) . . ?
O7 C33 O8 125.24(12) . . ?
O7 C33 C5 123.07(12) . . ?
O8 C33 C5 111.64(10) . . ?
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
O1 C27 1.1927(17) . ?
O2 C27 1.3145(16) . ?
O2 C28 1.4462(17) . ?
O3 C29 1.187(2) . ?
O4 C29 1.3222(19) . ?
O4 C30 1.445(2) . ?
O5 C31 1.196(2) . ?
O6 C31 1.3207(19) . ?
O6 C32 1.4519(18) . ?
O7 C33 1.1897(17) . ?
O8 C33 1.3189(17) . ?
O8 C34 1.4474(19) . ?
C1 C2 1.3944(17) . ?
C1 C6 1.4105(17) . ?
C1 C7 1.5045(15) . ?
C2 C3 1.3973(17) . ?
C2 C27 1.5121(16) . ?
C3 C4 1.3942(17) . ?
C3 C29 1.4950(17) . ?
C4 C5 1.3889(17) . ?
C4 C31 1.5020(16) . ?
C5 C6 1.4011(16) . ?
C5 C33 1.5102(16) . ?
C6 C17 1.4935(16) . ?
C7 C8 1.3703(18) . ?
C7 C16 1.4269(17) . ?
C8 C9 1.4075(19) . ?
C9 C10 1.351(2) . ?
C10 C11 1.412(2) . ?
C11 C12 1.4210(19) . ?
C11 C16 1.4247(16) . ?
C12 C13 1.360(2) . ?
C13 C14 1.404(2) . ?
C14 C15 1.362(2) . ?
C15 C16 1.4161(18) . ?
C17 C18 1.3729(18) . ?
C17 C26 1.4286(17) . ?
C18 C19 1.407(2) . ?
C19 C20 1.358(2) . ?
C20 C21 1.412(2) . ?
C21 C22 1.416(2) . ?
C21 C26 1.4190(18) . ?
C22 C23 1.355(3) . ?
C23 C24 1.401(3) . ?
C24 C25 1.362(2) . ?
C25 C26 1.4154(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652809
