The low-temperature study of <small>D</small>- and <small>DL</small>-camphoric anhydride
Kumaradhas, P; Levendis, D. C.; Koritsanszky, T.; Acta Crystallographica Section C 56 (2000) e103–e104; doi:10.1107/S0108270100001840

data_2010753
_publ_section_title
;
 The low-temperature study of <small>D</small>- and
 <small>DL</small>-camphoric anhydride
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e103
_journal_page_last               e104
_journal_paper_doi               10.1107/S0108270100001840
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C10 H14 O3'
_chemical_formula_structural     'C10 H14 O3'
_chemical_formula_sum            'C10 H14 O3'
_chemical_formula_weight         182.21
_chemical_name_systematic
' (1R)-1,8,8-Trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4262(3)
_cell_length_b                   11.0841(4)
_cell_length_c                   12.9142(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.42
_cell_volume                     919.86(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1997)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Shelsrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean .75
_diffrn_measurement_device_type  'Brukers SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .0072
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11128
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_F_000             392
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .20
_refine_diff_density_min         -.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1103
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.088P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      cal
_refine_ls_wR_factor_all         .073
_refine_ls_wR_factor_ref         .072
_reflns_number_gt                1090
_reflns_number_total             1103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0154.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

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.

'_atom_site_refinement_flags' value 'd' changed to 'D'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times).

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.

'_atom_site_refinement_flags' value 'd' changed to 'D'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2010753