#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000534.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_2000534
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1823
_journal_page_last  1827
_chemical_formula_moiety  ' C24 H32 O4   '
_chemical_formula_sum  ' C24 H32 O4   '
_chemical_formula_structural  ?
_chemical_formula_analytical  ' C24 H32 O4   '
_chemical_formula_weight  384.51
loop_
_chemical_melting_point
 524
 529
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  ?
_cell_length_a  7.9200(10)
_cell_length_b  11.5070(10)
_cell_length_c  22.519(2)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  2052.3(4)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  30
_cell_measurement_theta_max  37
_cell_measurement_temperature  296.0(10)
_exptl_crystal_size_max  0.60
_exptl_crystal_size_mid  0.25
_exptl_crystal_size_min  0.03
_exptl_crystal_density_diffrn  1.2445
_exptl_crystal_density_meas  ?
_exptl_crystal_density_method  ?
_exptl_crystal_F_000  832.0
_exptl_absorpt_coefficient_mu  0.6261
_exptl_absorpt_correction_type  'refdelf (Walker & Stuart)'
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  1.288
_diffrn_ambient_temperature  296.0(10)
_diffrn_radiation_type  'X-ray Cu-Kalpha'
_diffrn_radiation_wavelength  1.5418400
_diffrn_radiation_source  'standard copper anode'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device  'CAD4'
_diffrn_measurement_method  'omega/2theta'
_diffrn_reflns_number  2429
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_min  4.69
_diffrn_reflns_theta_max  50.30
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  9
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  14
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  28
_diffrn_standards_number  3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%  'none'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 0 4 1
 0 1 12
 3 4 0
_reflns_observed_criterion  'I>3sigma(I)'
_refine_ls_structure_factor_coef  'F'
_refine_ls_matrix_type  'full-matrix'
_refine_ls_R_factor_all  0.069
_refine_ls_R_factor_obs  0.047
_refine_ls_wR_factor_obs  0.041
_refine_ls_goodness_of_fit_obs  0.68
_refine_ls_number_reflns  1909
_refine_ls_number_parameters  253
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  'not refined'
_refine_ls_weighting_scheme  '4Fo2/s2(Fo2)'
_refine_ls_shift/esd_max  0.01
_refine_ls_shift/esd_mean  ?
_refine_diff_density_max  0.18
_refine_diff_density_min  -0.18
_refine_ls_extinction_method  'not applied'
_refine_ls_extinction_coef  ?
_refine_ls_abs_structure_details
;
......
;
_refine_ls_abs_structure_Flack  ?
_refine_ls_abs_structure_Rogers  ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 O Oxygen 0.047 0.032 'IT.4  Tab.2.2A 2.3.1'
 C Carbon 0.017 0.009 'IT.4  Tab.2.2A 2.3.1'
 H Hydrogen 0.000 0.000 'IT.4  Tab.2.2C   '
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
 O1 0.1242(4) -0.3102(2) 0.68700(10)
           0.0980(12) Uani . . O
 O2 0.5856(3) 0.1236(2) 0.42450(10)
          0.0813(10) Uani . . O
 O3 -0.0165(4) 0.3096(2) 0.25300(10)
           0.0887(11) Uani . . O
 O4 -0.2740(4) 0.3304(2) 0.21570(10)
           0.0980(11) Uani . . O
 C1 -0.0109(5) -0.1041(3) 0.62400(10)
            0.0687(14) Uani . . C
 C2 -0.0170(5) -0.2291(3) 0.60200(10)
            0.0743(14) Uani . . C
 C3 0.1359(6) -0.2964(3) 0.62330(10)
           0.0770(14) Uani . . C
 C4 0.2979(5) -0.2345(3) 0.60770(10)
           0.0693(12) Uani . . C
 C5 0.3022(4) -0.1053(3) 0.62470(10)
           0.0597(12) Uani . . C
 C6 0.4659(5) -0.0492(3) 0.60300(10)
           0.0717(13) Uani . . C
 C7 0.4690(4) -0.0307(3) 0.53570(10)
           0.0650(11) Uani . . C
 C8 0.3135(4) 0.0358(2) 0.51300(10)
          0.0517(12) Uani . . C
 C9 0.1504(4) -0.0239(2) 0.53490(10)
           0.0507(12) Uani . . C
 C10 0.1454(4) -0.0372(2) 0.60340(10)
            0.0537(12) Uani . . C
 C11 -0.0087(4) 0.0331(3) 0.50920(10)
            0.0657(14) Uani . . C
 C12 -0.0064(4) 0.0380(3) 0.44090(10)
            0.0610(11) Uani . . C
 C13 0.1500(4) 0.0995(2) 0.41820(10)
           0.0470(12) Uani . . C
 C14 0.3064(4) 0.0410(2) 0.44490(10)
           0.0490(12) Uani . . C
 C15 0.4460(4) 0.0944(3) 0.40840(10)
           0.0610(11) Uani . . C
 C16 0.3759(5) 0.1107(3) 0.34620(10)
           0.0690(12) Uani . . C
 C17 0.1860(4) 0.0838(2) 0.35150(10)
           0.0553(10) Uani . . C
 C18 0.1440(5) 0.2291(2) 0.43410(10)
           0.0613(12) Uani . . C
 C19 0.1389(6) 0.0812(3) 0.63400(10)
           0.0797(14) Uani . . C
 C20 0.0662(4) 0.1463(3) 0.31090(10)
           0.0570(12) Uani . . C
 C21 0.0979(5) 0.2498(3) 0.28690(10)
           0.0747(13) Uani . . C
 C22 -0.0933(5) 0.0984(3) 0.29710(10)
            0.0730(14) Uani . . C
 C23 -0.2075(5) 0.1553(3) 0.26450(10)
            0.0740(12) Uani . . C
 C24 -0.1772(5) 0.2672(3) 0.24280(10)
            0.0740(16) Uani . . C
 H1A -0.01200 -0.10500 0.66600 0.0811 iso calc C1 H
 H1B -0.10800 -0.06500 0.61000 0.0811 iso calc C1 H
 H2A -0.01900 -0.22900 0.56000 0.0874 iso calc C2 H
 H2B -0.11600 -0.26500 0.61700 0.0874 iso calc C2 H
 H3 0.13800 -0.37000 0.60400 0.0899 iso calc C3 H
 H4A 0.31400 -0.24000 0.56600 0.0823 iso calc C4 H
 H4B 0.38800 -0.27200 0.62800 0.0823 iso calc C4 H
 H5 0.29900 -0.10200 0.66700 0.0722 iso calc C5 H
 H6A 0.55800 -0.09800 0.61400 0.0836 iso calc C6 H
 H6B 0.47800 0.02400 0.62200 0.0836 iso calc C6 H
 H7A 0.47300 -0.10400 0.51700 0.0773 iso calc C7 H
 H7B 0.56700 0.01200 0.52600 0.0773 iso calc C7 H
 H8 0.32200 0.11300 0.52800 0.0646 iso calc C8 H
 H9 0.15200 -0.10100 0.52000 0.0633 iso calc C9 H
 H11A -0.01700 0.11000 0.52400 0.0785 iso calc C11 H
 H11B -0.10400 -0.01000 0.52200 0.0785 iso calc C11 H
 H12A -0.10400 0.07900 0.42700 0.0735 iso calc C12 H
 H12B -0.00800 -0.03900 0.42600 0.0735 iso calc C12 H
 H14 0.31200 -0.04100 0.44200 0.0621 iso calc C14 H
 H16A 0.42900 0.05900 0.31900 0.0811 iso calc C16 H
 H16B 0.39300 0.18800 0.33300 0.0811 iso calc C16 H
 H17 0.16400 0.00800 0.33700 0.0684 iso calc C17 H
 H18A 0.04600 0.26300 0.41700 0.0735 iso calc C18 H
 H18B 0.14000 0.23800 0.47600 0.0735 iso calc C18 H
 H18C 0.24200 0.26700 0.41900 0.0735 iso calc C18 H
 H19A 0.04200 0.12300 0.62100 0.0545 iso calc C19 H
 H19B 0.13200 0.07100 0.67600 0.0545 iso calc C19 H
 H19C 0.23800 0.12400 0.62400 0.0545 iso calc C19 H
 H21 0.20500 0.28400 0.29400 0.0874 iso calc C21 H
 H22 -0.12000 0.02300 0.31100 0.0861 iso calc C22 H
 H23 -0.31200 0.11900 0.25600 0.0874 iso calc C23 H
 HO1 0.20700 -0.33400 0.69300 0.0507 iso calc O1 H