5,5-Dimethyl-1,3-dioxacyclohexane-2-spiro(2',γ-dimethyl-3'-oxo-2'-cyclohexaneacrylic Acid)
Selladurai, S.; Subramanian, K.; Lakshmi, S.; Rajagopalan, K.; Chen, Y. S.; Yang, J.; Narasinga Rao, S.; Acta Crystallographica Section C 51 (1995) 2424–2426; doi:10.1107/S0108270195005555

data_2004114
_publ_section_title
;5,5-Dimethyl-1,3-dioxacyclohexane-2-spiro(2',\g-dimethyl-3'-oxo-2'-cyclohexaneacrylic
 Acid)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2424
_journal_page_last               2426
_journal_paper_doi               10.1107/S0108270195005555
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H24 O5'
_chemical_formula_weight         296.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 105.5(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.049(1)
_cell_length_b                   10.411(1)
_cell_length_c                   12.317(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     1612.4(9)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  unknown
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3154
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_density_meas      1.25
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.16(3)
_refine_diff_density_min         0.08(3)
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refiso
_refine_ls_number_parameters     287
_refine_ls_number_reflns         1641
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.56
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1641
_reflns_number_total             2831
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1184.cif
_cod_data_source_block           cr1184a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0004F^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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1612.8
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004114