#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001654.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_2001654
loop_
_publ_author_name
'Kaneko, F.'
'Yamazaki, K.'
'Kobayashi, M.'
'Kitagawa, Y.'
'Matsuura, Y.'
'Sato, K.'
'Suzuki, M.'
_publ_section_title
;
 Structure of the γ phase of erucic acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1232
_journal_page_last               1234
_journal_paper_doi               10.1107/S0108270193000071
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H42 O2'
_chemical_formula_weight         338.57
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.65(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.492(2)
_cell_length_b                   4.674(6)
_cell_length_c                   49.390(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    221
_cell_measurement_theta_max      31
_cell_measurement_theta_min      19
_cell_volume                     2187(3)
_diffrn_measurement_device       4-circle
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            12964
_diffrn_reflns_theta_max         120
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.45
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.03
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     385
_refine_ls_number_reflns         2789
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.008F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2789
_reflns_number_total             3346
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            oh1011.cif
_cod_data_source_block           oh1011_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.008F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2186.8(8)
_cod_database_code               2001654
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .1191(2) .7973(3) .00320(3)
O(2) .0826(2) .4245(3) .03029(3)
C(1) .1444(2) .6478(4) .02559(4)
C(2) .2510(3) .7824(5) .04530(4)
C(3) .3193(2) .5856(4) .06672(4)
C(4) .4078(2) .7535(4) .08820(4)
C(5) .4865(3) .5683(5) .10940(4)
C(6) .5707(2) .7428(5) .13103(4)
C(7) .6521(3) .5628(5) .15237(4)
C(8) .7356(2) .7399(5) .17382(4)
C(9) .8175(3) .5618(5) .19522(4)
C(10) .9012(3) .7391(5) .21665(4)
C(11) .9837(3) .5591(5) .23792(4)
C(12) 1.0693(3) .7350(5) .25909(4)
C(13) 1.1618(3) .5516(5) .27798(4)
C(14) 1.1719(3) .5543(5) .30481(4)
C(15) 1.0942(3) .7413(5) .32366(4)
C(16) 1.0213(3) .5700(5) .34495(5)
C(17) .9557(3) .7565(5) .36622(4)
C(18) .8856(3) .5860(5) .38793(5)
C(19) .8198(3) .7724(5) .40912(5)
C(20) .7521(3) .6045(6) .43126(5)
C(21) .6847(3) .7931(6) .45203(5)
C(22) .6150(4) .6246(9) .47396(7)
H(1) .048(3) .715(6) -.0063(5)
H(2) .199(3) .949(6) .0526(5)
H(3) .316(3) .880(6) .0363(5)
H(4) .246(3) .463(5) .0766(5)
H(5) .377(3) .449(5) .0574(5)
H(6) .346(3) .895(5) .0977(4)
H(7) .475(3) .874(5) .0806(4)
H(8) .421(3) .441(5) .1190(5)
H(9) .550(3) .439(5) .1001(5)
H(10) .504(3) .886(5) .1408(4)
H(11) .633(3) .870(6) .1232(5)
H(12) .586(3) .427(6) .1610(5)
H(13) .722(3) .439(5) .1431(5)
H(14) .673(3) .878(5) .1833(4)
H(15) .800(3) .869(6) .1642(5)
H(16) .753(3) .427(6) .2031(5)
H(17) .887(3) .429(5) .1873(5)
H(18) .839(3) .882(5) .2260(4)
H(19) .965(3) .870(6) .2072(5)
H(20) .916(3) .429(6) .2463(5)
H(21) 1.048(3) .432(6) .2300(5)
H(22) 1.009(3) .864(5) .2705(5)
H(23) 1.131(3) .878(5) .2487(5)
H(24) 1.223(3) .415(6) .2692(5)
H(25) 1.237(3) .417(6) .3145(5)
H(26) 1.025(3) .869(6) .3139(5)
H(27) 1.164(3) .877(5) .3332(5)
H(28) .943(3) .430(6) .3349(5)
H(29) 1.093(3) .434(6) .3546(5)
H(30) .882(3) .890(5) .3578(5)
H(31) 1.033(3) .893(6) .3757(5)
H(32) .806(3) .450(6) .3796(5)
H(33) .960(3) .462(6) .3955(5)
H(34) .745(3) .905(6) .3980(5)
H(35) .893(3) .898(5) .4186(5)
H(36) .677(3) .465(6) .4229(5)
H(37) .821(3) .487(6) .4411(5)
H(38) .614(3) .916(7) .4406(6)
H(39) .759(3) .920(6) .4626(5)
H(40) .540(4) .483(8) .4673(7)
H(41) .688(4) .505(7) .4832(6)
H(42) .565(4) .773(8) .4839(6)
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
C(2) C(1) O(1) 123.1(2) yes
O(1) C(1) O(2) 123.1(2) yes
C(1) C(2) C(3) 128.1(2) no
C(2) C(3) C(4) 128.1(2) no
C(3) C(4) C(5) 112.6(2) no
C(4) C(5) C(6) 113.8(2) no
C(5) C(6) C(7) 128.1(2) no
C(6) C(7) C(8) 112.6(2) no
C(7) C(8) C(9) 113.8(2) no
C(8) C(9) C(10) 128.1(2) no
C(9) C(10) C(11) 112.6(2) no
C(10) C(11) C(12) 113.8(2) yes
C(2) C(1) O(2) 113.8(2) yes
C(11) C(12) C(13) 112.5(2) yes
C(12) C(13) C(14) 128.1(2) yes
C(13) C(14) C(15) 128.2(2) yes
C(14) C(15) C(16) 112.6(2) yes
C(15) C(16) C(17) 113.5(2) yes
C(16) C(17) C(18) 128.2(2) no
C(17) C(18) C(19) 113.5(2) no
C(18) C(19) C(20) 112.5(2) no
C(19) C(20) C(21) 128.2(2) no
C(20) C(21) C(22) 113.5(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) O(1) 1.317(2) yes
C(1) C(2) 1.497(3) yes
C(2) C(3) 1.516(3) no
C(3) O(4) 1.528(3) no
C(4) C(5) 1.518(3) no
C(5) C(6) 1.529(3) no
C(6) O(7) 1.520(3) no
C(7) C(8) 1.526(3) no
C(8) C(9) 1.520(3) no
C(9) C(10) 1.527(3) no
C(10) C(11) 1.523(3) no
C(11) C(12) 1.524(3) no
C(1) O(2) 1.227(2) yes
C(12) C(13) 1.507(3) yes
C(13) C(14) 1.322(3) yes
C(14) C(15) 1.504(3) yes
C(15) C(16) 1.523(3) no
C(16) C(17) 1.528(3) no
C(17) C(18) 1.522(3) no
C(18) C(19) 1.526(3) no
C(19) C(20) 1.521(3) no
C(20) C(21) 1.524(4) no
C(21) C(22) 1.524(5) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O(1) C(1) C(2) C(3) -161.1(2)
O(2) C(1) C(2) C(3) 21.5(3)
C(1) C(2) C(3) C(4) -171.1(2)
C(10) C(11) C(12) C(13) -173.8(2)
C(11) C(12) C(13) C(14) -129.1(2)
C(12) C(13) C(14) C(15) -0.1(4)
C(13) C(14) C(15) C(16) 127.5(2)
C(14) C(15) C(16) C(17) 173.6(2)
