(±)-2-Oxocyclododecaneacetic Acid: Structure and Hydrogen-Bonding Pattern of a Large-Ring γ-Keto Acid
Thompson, H. W.; Coté, M. L.; Lalancette, R. A.; Acta Crystallographica Section C 52 (1996) 1520–1523; doi:10.1107/S0108270195010249

data_2005061
_publ_section_title
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 (+-)-2-Oxocyclododecaneacetic Acid: Structure and Hydrogen-Bonding
 Pattern of a Large-Ring \g-Keto Acid
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1520
_journal_page_last               1523
_journal_paper_doi               10.1107/S0108270195010249
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H24 O3'
_chemical_formula_weight         240.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                83.98(1)
_cell_angle_beta                 82.55(2)
_cell_angle_gamma                76.76(2)
_cell_formula_units_Z            2
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_cell_length_b                   7.901(2)
_cell_length_c                   16.540(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    297
_cell_measurement_theta_max      9.36
_cell_measurement_theta_min      5.25
_cell_volume                     696.2(3)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2044
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        6.51
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9841
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      1.14(1)
_exptl_crystal_description       parallelpiped
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       '\c = 0.012(2)'
_refine_ls_extinction_method     'F^*^ = F(1+0.002\cF^2^/sin(2\q))^-1/4^'
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     157
_refine_ls_number_reflns         932
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0006F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0582
_reflns_number_observed          932
_reflns_number_total             1815
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_cod_data_source_file            sz1045.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0006F^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)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        696.1(3)
_cod_database_code               2005061