#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020023.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_4020023
loop_
_publ_author_name
'Matzger, Adam J. '
'Price, Christopher P. '
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1021/jo048853n
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C40 H26 O2'
_chemical_formula_sum            'C40 H26 O2'
_chemical_formula_weight         538.61
_chemical_name_common            VAPOL
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2629(4)
_cell_length_b                   8.2629(4)
_cell_length_c                   41.448(3)
_cell_measurement_reflns_used    6742
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.51
_cell_volume                     2829.9(3)
_diffrn_ambient_temperature      153(2)
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            20054
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0650
_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)+(0.0396P)²+0.6225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2208
_reflns_number_total             2429
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      P4(3)2(1)2
_cod_database_code               4020023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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 0.5185(3) 0.3355(2) 0.02770(4) 0.0342(6) Uani 1 1 d . . .
H1A H 0.5531 0.3306 0.0087 0.051 Uiso 1 1 calc R . .
C3 C 0.5706(3) 0.6140(3) 0.01705(6) 0.0226(7) Uani 1 1 d . . .
C12 C 0.4899(4) 0.5214(4) 0.07152(6) 0.0255(7) Uani 1 1 d . . .
C11 C 0.5229(4) 0.6808(4) 0.08238(6) 0.0263(7) Uani 1 1 d . . .
C2 C 0.5866(3) 0.7752(3) 0.02831(6) 0.0230(7) Uani 1 1 d . . .
C1 C 0.5684(3) 0.8039(4) 0.06070(6) 0.0266(7) Uani 1 1 d . . .
H1 H 0.5871 0.9099 0.0687 0.032 Uiso 1 1 calc R . .
C4 C 0.5258(3) 0.4925(4) 0.03836(7) 0.0245(7) Uani 1 1 d . . .
C14 C 0.4187(4) 0.4436(4) 0.12713(7) 0.0345(8) Uani 1 1 d . . .
C13 C 0.4313(3) 0.3999(4) 0.09413(7) 0.0287(7) Uani 1 1 d . . .
C9 C 0.4568(4) 0.6039(4) 0.13732(7) 0.0405(9) Uani 1 1 d . . .
H9 H 0.4477 0.6316 0.1595 0.049 Uiso 1 1 calc R . .
C15 C 0.6272(3) 0.9084(3) 0.00566(7) 0.0236(7) Uani 1 1 d . . .
C16 C 0.5380(4) 0.9345(4) -0.02240(7) 0.0303(7) Uani 1 1 d . . .
H16 H 0.4473 0.8676 -0.0269 0.036 Uiso 1 1 calc R . .
C5 C 0.3832(4) 0.2415(4) 0.08573(8) 0.0339(8) Uani 1 1 d . . .
H5 H 0.3864 0.2101 0.0637 0.041 Uiso 1 1 calc R . .
C10 C 0.5053(4) 0.7165(4) 0.11604(7) 0.0336(8) Uani 1 1 d . . .
H10 H 0.5285 0.8227 0.1235 0.040 Uiso 1 1 calc R . .
C20 C 0.7575(4) 1.0086(4) 0.01157(7) 0.0316(7) Uani 1 1 d . . .
H20 H 0.8183 0.9953 0.0308 0.038 Uiso 1 1 calc R . .
C8 C 0.3679(4) 0.3262(5) 0.14979(8) 0.0453(10) Uani 1 1 d . . .
H8 H 0.3620 0.3547 0.1720 0.054 Uiso 1 1 calc R . .
C6 C 0.3324(4) 0.1319(4) 0.10814(8) 0.0389(9) Uani 1 1 d . . .
H6 H 0.3001 0.0266 0.1016 0.047 Uiso 1 1 calc R . .
C17 C 0.5789(4) 1.0554(4) -0.04375(8) 0.0390(8) Uani 1 1 d . . .
H17 H 0.5153 1.0726 -0.0625 0.047 Uiso 1 1 calc R . .
C7 C 0.3276(4) 0.1740(5) 0.14066(8) 0.0464(10) Uani 1 1 d . . .
H7 H 0.2962 0.0964 0.1564 0.056 Uiso 1 1 calc R . .
C18 C 0.7122(5) 1.1518(4) -0.03793(8) 0.0420(9) Uani 1 1 d . . .
H18 H 0.7428 1.2334 -0.0529 0.050 Uiso 1 1 calc R . .
C19 C 0.8007(4) 1.1277(4) -0.01003(8) 0.0384(9) Uani 1 1 d . . .
H19 H 0.8921 1.1939 -0.0057 0.046 Uiso 1 1 calc R . .
