#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005371.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_2005371
loop_
_publ_author_name
'Schormann, N.'
'Egert, E.'
_publ_section_title
;
 A Fully Cyclo-Substituted Cyclohexane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2254
_journal_page_last               2256
_journal_paper_doi               10.1107/S0108270196003885
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H24 O3'
_chemical_formula_weight         288.4
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.734(2)
_cell_length_b                   8.281(1)
_cell_length_c                   6.530(1)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     742.67(18)
_computing_cell_refinement       'profile-fitting program'
_computing_data_collection       'profile-fitting program (Clegg, 1981)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1983)'
_computing_molecular_graphics    'XP SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL using blocked-cascade least squares'
_computing_structure_solution    'SHELXTL using direct methods'
_diffrn_measurement_device       'Stoe-Siemens four-circle'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1465
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    'H atoms riding, C-H 0.96\%A'
_refine_ls_number_parameters     105
_refine_ls_number_reflns         645
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.001F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          645
_reflns_number_total             746
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            jz1118.cif
_cod_data_source_block           jz1118a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.001F^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)+0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        742.7
_cod_database_code               2005371
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,-y,1/2+z
-x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .5000 .7320(4) .6081 .052(1)
C(2) .5000 .5824(6) .5002(11) .051(2)
C(3) .5000 .7342(5) .3851(10) .032(2)
C(4) .4050(2) .7987(4) .2969(8) .037(1)
C(5) .3113(3) .7288(5) .3978(11) .060(2)
C(6) .2983(3) .6160(5) .2130(10) .065(2)
C(7) .3721(3) .7173(5) .0918(9) .052(1)
C(8) .4125(2) .9828(4) .2956(9) .034(1)
O(9) .3221(2) 1.0671(3) .2649(8) .055(1)
C(10) .3675(3) 1.0724(4) .4635(9) .045(1)
C(11) .5000 1.0526(5) .1873(10) .036(2)
C(12) .5000 1.0400(7) -.0509(11) .059(2)
C(13) .5000 1.2190(7) -.0673(13) .073(3)
C(14) .5000 1.2406(6) .1605(11) .053(2)
H(2a) .5571 .5154 .5003 .068
H(5a) .2598 .8060 .4146 .076
H(5b) .3224 .6739 .5251 .076
H(6a) .2338 .6161 .1561 .077
H(6b) .3186 .5067 .2375 .077
H(7a) .4220 .6552 .0254 .064
H(7b) .3433 .7903 -.0050 .064
H(10a) .3966 1.1707 .5118 .057
H(10b) .3389 1.0155 .5767 .057
H(12a) .4429 .9896 -.1069 .075
H(13a) .5571 1.2620 -.1322 .094
H(14a) .5571 1.2928 .2137 .070
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(4) C(3) C(4) 4_655 117.9(5) yes
C(3) C(4) C(8) . 107.1(3) yes
C(12) C(11) C(14) . 87.4(4) yes
C(5) C(4) C(7) . 87.9(3) yes
C(4) C(8) C(11) . 116.0(3) yes
C(8) C(11) C(8) 4_655 105.5(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C(3) C(4) . 1.523(5) yes
C(4) C(7) . 1.566(7) yes
C(5) C(6) . 1.536(8) yes
C(8) C(11) . 1.509(5) yes
C(11) C(14) . 1.567(7) yes
C(12) C(13) . 1.486(9) yes
C(4) C(5) . 1.558(6) yes
C(4) C(8) . 1.528(5) yes
C(6) C(7) . 1.536(7) yes
C(11) C(12) . 1.560(10) yes
C(13) C(14) . 1.500(10) yes
O(1) C(2) . 1.425(6) no
C(2) C(3) . 1.465(8) no
C(3) C(4) 4_655 1.523(5) no
C(8) O(9) . 1.439(4) no
C(11) C(8) 4_655 1.509(5) no
O(1) C(3) . 1.456(7) no
C(8) C(10) . 1.461(7) no
O(9) C(10) . 1.440(7) 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C(4) C(3) C(4) C(8) 4_655 . -49.6(7) yes
C(4) C(5) C(6) C(7) . . -14.8(3) yes
C(3) C(4) C(8) C(11) . . 54.4(6) yes
C(4) C(8) C(11) C(8) . 4_655 -58.8(7) yes
