Glycoric Acid, a New Degraded Carotenoid from <i>Glycosmis arborea</i>
Kiyotani, T.; Masuda, K.; Ageta, H.; Chakravarty, A. K.; Das, B.; Acta Crystallographica Section C 52 (1996) 3216–3217; doi:10.1107/S0108270196010475

data_2005812
_publ_section_title
;
 Glycoric Acid, a New Degraded Carotenoid from <i>Glycosmis arborea</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3216
_journal_page_last               3217
_journal_paper_doi               10.1107/S0108270196010475
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C12 H20 O4'
_chemical_formula_moiety         'C12 H20 O4'
_chemical_formula_sum            'C12 H20 O4'
_chemical_formula_weight         228.29
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   7.755
_cell_length_b                   7.755
_cell_length_c                   35.137(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      19
_cell_measurement_theta_min      11
_cell_volume                     1830.03(10)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express  (Enraf-Nonius, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 Express'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            1647
_diffrn_reflns_theta_max         78.0
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1109
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1109
_reflns_number_total             1262
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oa1006.cif
_cod_data_source_block           glyc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(I) +
(0.04F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I) + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1830.00(10)
_cod_database_code               2005812