#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004207.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_2004207
loop_
_publ_author_name
'Lalancette, R. A.'
'Thompson, H. W.'
'Coté, M. L.'
_publ_section_title
;
 cis-2-Oxo-1,3-cyclohexanedipropionic Acid: Structure and
 Hydrogen-Bonding Pattern of a δ-Keto 1,9-Diacid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2617
_journal_page_last               2619
_journal_paper_doi               10.1107/S0108270195008493
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H18 O5'
_chemical_formula_sum            'C12 H18 O5'
_chemical_formula_weight         242.3
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.663(1)
_cell_length_b                   13.275(2)
_cell_length_c                   20.551(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      5.5
_cell_volume                     1272.1(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1745
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.86
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   'Face-indexed numerical'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      1.256(6)
_exptl_crystal_density_method    'floatation in cyclohexane/CCl~4~'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       '\c = 0.0025(6)'
_refine_ls_extinction_method     'F^*^ = F/[1.0 + 0.002\cF²/sin(2θ)]^1/4^'
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment
;
All non-carboxyl H atoms were placed in calculated positions and
allowed to refine as riding models.  The positional parameters of
the carboxyl H atom [H(3)] were refined, but its temperature factor
was held constant.
;
_refine_ls_number_parameters     88
_refine_ls_number_reflns         606
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.170
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          606
_reflns_number_total             1489
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bk1105.cif
_cod_data_source_block           lalancette
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1272.2(4)
_cod_database_code               2004207
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,-y,1/2+z
x,y,1/2-z
x,1/2-y,-z
-x,-1/2+y,z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) .059(2) .058(2) .054(2) .018(2) 0 0
O(2) .094(2) .065(2) .071(2) -.012(2) .036(2) -.019(2)
O(3) .091(2) .068(2) .065(2) -.021(2) .025(2) -.0240(10)
C(1) .033(3) .034(2) .048(3) -.004(3) 0 0
C(2) .040(2) .045(2) .038(2) .000(2) .000(2) -.001(2)
C(3) .055(2) .042(2) .048(2) .002(2) -.003(2) .005(2)
C(4) .061(4) .035(3) .057(3) .003(3) 0 0
C(5) .063(2) .049(2) .038(2) .002(2) .002(2) .000(2)
C(6) .063(3) .058(2) .051(2) -.002(2) .005(2) -.011(2)
C(7) .062(3) .053(2) .040(2) -.001(2) .000(2) -.003(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .5248(8) .2013(2) .7500 .057(1)
O(2) .5250(6) .1132(2) .5329(1) .076(1)
O(3) .2236(6) -.0083(2) .5615(1) .074(1)
C(1) .3219(11) .2589(3) .7500 .038(2)
C(2) .2001(7) .3015(2) .6879(1) .041(1)
C(3) .2655(8) .4148(2) .6888(2) .048(1)
C(4) .1542(11) .4664(3) .7500 .051(2)
C(5) .3070(9) .2493(2) .6265(1) .050(1)
C(6) .2034(9) .1416(3) .6209(2) .057(1)
C(7) .3317(9) .0820(3) .5672(2) .052(1)
H(3) .3002(87) -.0392(27) .5310(18) .080
H(2A) -.0028 .2896 .6862 .042
H(3A) .1763 .4456 .6517 .066
H(3B) .4694 .4240 .6863 .066
H(4A) .2046 .5367 .7500 .066
H(4B) -.0562 .4639 .7500 .066
H(5A) .5128 .2488 .6274 .066
H(5B) .2424 .2866 .5893 .066
H(6A) -.0003 .1435 .6142 .066
H(6B) .2444 .1077 .6611 .066
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
O(1) C(1) C(2) . 121.9(2) yes
C(2) C(1) C(2) 4_556 115.7(4) yes
C(1) C(2) C(3) . 106.5(3) yes
C(1) C(2) C(5) . 114.0(3) yes
C(3) C(2) C(5) . 113.0(3) yes
C(2) C(3) C(4) . 112.5(3) yes
C(3) C(4) C(3) 4_556 111.4(4) yes
C(2) C(5) C(6) . 112.8(3) yes
C(5) C(6) C(7) . 115.5(3) yes
O(2) C(7) O(3) . 123.1(3) yes
O(2) C(7) C(6) . 123.3(3) yes
O(3) C(7) C(6) . 113.6(3) yes
O(3) H(3) O(2) 2_656 177(4) 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(1) . 1.216(6) yes
O(2) C(7) . 1.216(5) yes
O(3) C(7) . 1.306(5) yes
C(1) C(2) . 1.508(4) yes
C(2) C(3) . 1.535(4) yes
C(2) C(5) . 1.523(4) yes
C(3) C(4) . 1.524(4) yes
C(5) C(6) . 1.515(5) yes
C(6) C(7) . 1.483(5) yes
O(1) H(4A) 6_655 2.523(4) yes
O(2) O(3) 2_656 2.660(2) yes
O(3) H(3) . 0.83(4) yes
