#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004182.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_2004182
loop_
_publ_author_name
'Coté, M. L.'
'Lalancette, R. A.'
'Thompson, H. W.'
_publ_section_title
;
 (+-)-2-Oxocyclohexaneacetic Acid: Structure and Hydrogen-Bonding
 Pattern of a γ-Keto Acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2305
_journal_page_last               2307
_journal_paper_doi               10.1107/S0108270195006640
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H12 O3'
_chemical_formula_weight         156.19
_space_group_IT_number           61
_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                   11.742(3)
_cell_length_b                   9.100(2)
_cell_length_c                   15.705(3)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    297
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      7.8
_cell_volume                     1678.1(7)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  unavailable
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1304
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.17
_refine_diff_density_min         0.00
_refine_ls_extinction_coef       0.0059
_refine_ls_extinction_method     'empirical isotropic'
_refine_ls_goodness_of_fit_obs   1.10
_refine_ls_hydrogen_treatment
;H atoms riding on associated C atoms except for the carboxyl H atom which was
not located
;
_refine_ls_number_parameters     103
_refine_ls_number_reflns         582
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.00070F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0529
_reflns_number_observed          582
_reflns_number_total             1100
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            pt1006.cif
_cod_data_source_block           pt1006a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00070F^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)+0.00070F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1678.2(7)
_cod_database_code               2004182
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-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) .0314(3) -.0761(3) .7415(2) .088(1)
O(2) .0253(3) .1223(3) .5785(2) .097(1)
O(3) .1234(3) -.0767(4) .5416(2) .107(1)
C(1) .1504(3) .1337(4) .7372(2) .066(2)
C(2) .0636(3) .0341(5) .7765(3) .063(2)
C(3) .0213(4) .0778(5) .8634(3) .084(2)
C(4) .1181(4) .1118(5) .9246(3) .095(2)
C(5) .1984(4) .2225(5) .8846(3) .099(2)
C(6) .2447(4) .1688(5) .8000(3) .089(2)
C(7) .1958(4) .0700(5) .6549(3) .088(2)
C(8) .1075(4) .0380(6) .5884(3) .084(2)
H(1A) .1140 .2250 .7230 .055(10)
H(3A) -.0258 .1635 .8578 .105(5)
H(3B) -.0230 -.0015 .8864 .105(5)
H(4A) .1589 .0231 .9373 .105(5)
H(4B) .0873 .1522 .9761 .105(5)
H(5A) .1583 .3132 .8757 .105(5)
H(5B) .2610 .2389 .9227 .105(5)
H(6A) .2890 .0816 .8095 .105(5)
H(6B) .2924 .2439 .7761 .105(5)
H(7A) .2342 -.0203 .6681 .105(5)
H(7B) .2493 .1387 .6314 .105(5)
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(2) C(1) C(6) . 110.9(3) yes
C(6) C(1) C(7) . 112.3(3) yes
O(1) C(2) C(3) . 122.0(4) yes
C(2) C(3) C(4) . 112.3(3) yes
C(4) C(5) C(6) . 111.8(4) yes
C(1) C(7) C(8) . 115.2(3) yes
O(2) C(8) C(7) . 120.3(4) yes
C(8) O(2) O(3) 5_556 120.9(2) yes
C(2) C(1) C(7) . 111.1(3) yes
O(1) C(2) C(1) . 122.0(3) yes
C(1) C(2) C(3) . 116.0(3) yes
C(3) C(4) C(5) . 109.8(3) yes
C(1) C(6) C(5) . 112.1(4) yes
O(2) C(8) O(3) . 122.7(4) yes
O(3) C(8) C(7) . 116.9(4) yes
C(8) O(3) O(2) 5_556 116.4(2) 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
O(1) C(2) . 1.204(5) yes
O(3) C(8) . 1.289(6) yes
C(1) C(6) . 1.518(6) yes
C(2) C(3) . 1.507(6) yes
C(4) C(5) . 1.516(7) yes
C(7) C(8) . 1.501(6) yes
O(2) C(8) . 1.243(6) yes
C(1) C(2) . 1.496(5) yes
C(1) C(7) . 1.513(6) yes
C(3) C(4) . 1.519(6) yes
C(5) C(6) . 1.517(7) yes
O(3) O(2) 5_556 2.604(3) yes
