#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002101
loop_
_publ_author_name
'Erickson, M. S.'
'Schilling, P. J.'
'Fronczek, F. R.'
'Watkins, S. F.'
_publ_section_title
;
 Structure of a cyclotetradecadiene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              165
_journal_page_last               167
_journal_paper_doi               10.1107/S0108270192008813
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H32 O8'
_chemical_formula_weight         424.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.669(6)
_cell_length_b                   15.663(6)
_cell_length_c                   12.995(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      23
_cell_measurement_theta_min      11
_cell_volume                     4614(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4982
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        -2.0
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       'g = 2.6(2)x10^-7^'
_refine_ls_extinction_method     '(1+gIc)⁻¹ applied to Fc'
_refine_ls_goodness_of_fit_obs   2.225
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3017
_refine_ls_R_factor_obs          0.080
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²[σ²(I)+(0.02Fₒ²)²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          3017
_reflns_number_total             4469
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            st1014.cif
_cod_data_source_block           st1014_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4614(4)
_cod_database_code               2002101
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .79230(10) .3359(2) .4903(2)
O2 .88130(10) .3133(2) .4232(2)
O3 .85560(10) .1504(2) .2461(2)
O4 .82110(10) .1340(2) .4037(2)
O5 .56960(10) .0989(2) -.0395(2)
O6 .48730(10) .1615(2) .0161(2)
O7 .51400(10) .1829(2) .2852(2)
O8 .51900(10) .0571(2) .2059(2)
C1 .80160(10) .2660(2) .3251(3)
C2 .73350(10) .2547(2) .3298(3)
C3 .7080(2) .2109(2) .2385(3)
C4 .6608(2) .1647(3) .2369(3)
C5 .6318(2) .1302(2) .1426(3)
C6 .56850(10) .1698(2) .1255(3)
C7 .5707(2) .2687(2) .1239(3)
C8 .6060(2) .3041(2) .0339(3)
C9 .6156(2) .3999(2) .0396(3)
C10 .6579(2) .4299(2) .1239(3)
C11 .7227(2) .4162(3) .0976(3)
C12 .7622(2) .4516(2) .1793(3)
C13 .8013(2) .4120(3) .2376(3)
C14 .8206(2) .3201(3) .2322(3)
C15 .8220(2) .3085(2) .4224(3)
C16 .9085(2) .3539(3) .5108(3)
C17 .83040(10) .1771(2) .3188(3)
C18 .8454(2) .0478(3) .4072(3)
C19 .53010(10) .1408(2) .2145(3)
C20 .4846(2) .0188(3) .2874(4)
C21 .5439(2) .1377(2) .0251(3)
C22 .4585(2) .1380(3) -.0784(3)
H2a .7160 .3095 .3352
H2b .7241 .2220 .3892
H3 .7284 .2175 .1751
H4 .6431 .1515 .3012
H5a .6281 .0700 .1492
H5b .6556 .1430 .0845
H7a .5881 .2878 .1861
H7b .5314 .2897 .1194
H8a .5854 .2915 -.0280
H8b .6434 .2768 .0328
H9a .5784 .4261 .0513
H9b .6308 .4183 -.0247
H10a .6492 .3993 .1852
H10b .6516 .4891 .1351
H11a .7312 .4439 .0342
H11b .7299 .3567 .0909
H12 .7585 .5112 .1910
H13 .8194 .4457 .2893
H14a .8042 .2954 .1718
H14b .8624 .3188 .2280
H16a .9501 .3534 .5026
H16b .8951 .4112 .5156
H16c .8982 .3239 .5716
H18a .8362 .0223 .4716
H18b .8288 .0146 .3532
H18c .8870 .0503 .3990
H20a .4794 -.0402 .2736
H20b .5045 .0257 .3510
H20c .4471 .0458 .2908
H22a .4188 .1576 -.0771
H22b .4786 .1631 -.1347
H22c .4588 .0776 -.0854
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C14 111.9(3) yes
C1 C2 C3 114.0(3) yes
C2 C3 C4 126.3(3) yes
C3 C4 C5 125.5(3) yes
C4 C5 C6 111.9(3) yes
C5 C6 C7 111.5(3) yes
C6 C7 C8 113.1(3) yes
C7 C8 C9 113.5(3) yes
C8 C9 C10 115.4(3) yes
C9 C10 C11 113.6(3) yes
C10 C11 C12 111.4(3) yes
C11 C12 C13 129.4(4) yes
C12 C13 C14 128.2(4) yes
C1 C14 C13 114.2(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C15 1.190(5) no
O2 C15 1.346(4) no
O2 C16 1.443(5) no
O3 C17 1.181(4) no
O4 C17 1.311(4) no
O4 C18 1.458(5) no
O5 C21 1.188(5) no
O6 C21 1.342(4) no
O6 C22 1.438(5) no
O7 C19 1.189(4) no
O8 C19 1.340(4) no
O8 C20 1.446(5) no
C1 C2 1.554(4) yes
C1 C14 1.538(5) yes
C1 C15 1.502(5) no
C1 C17 1.539(5) no
C2 C3 1.488(5) yes
C3 C4 1.292(5) yes
C4 C5 1.493(5) yes
C5 C6 1.579(5) yes
C6 C7 1.549(5) yes
C6 C19 1.517(5) no
C6 C21 1.506(5) no
C7 C8 1.523(5) yes
C8 C9 1.518(5) yes
C9 C10 1.530(6) yes
C10 C11 1.524(5) yes
C11 C12 1.494(6) yes
C12 C13 1.320(6) yes
C13 C14 1.506(6) yes
