(±)-2-Oxocyclohexaneacetic Acid: Structure and Hydrogen-Bonding Pattern of a γ-Keto Acid
Coté, M. L.; Lalancette, R. A.; Thompson, H. W.; Acta Crystallographica Section C 51 (1995) 2305–2307; doi:10.1107/S0108270195006640

data_2004182
_publ_section_title
;
 (+-)-2-Oxocyclohexaneacetic Acid: Structure and Hydrogen-Bonding
 Pattern of a \g-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       \q/2\q
_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/[\s^2^(F)+0.00070F^2^]'
_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