Structure of 1,2,2,3,3,4,4,5-octamethyl-6,7,8-trioxabicyclo[3.2.1]octane
Jerzykiewicz, L. B.; Dziewońska-Baran, D.; Baran, J.; Lis, T.; Acta Crystallographica Section C 49 (1993) 400–402; doi:10.1107/S0108270192010175

data_2002016
_publ_contact_author
;
               Lucjan Jerzykiewicz
               Institute of Chemistry
               University of Wroclaw
               14 Joliot-Curie St
               50-383 Wroclaw
               Poland
;
_publ_section_title
;
 Structure of
 1,2,2,3,3,4,4,5-octamethyl-6,7,8-trioxabicyclo[3.2.1]octane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              400
_journal_page_last               402
_journal_paper_doi               10.1107/S0108270192010175
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H24 O3'
_chemical_formula_weight         228.33
_chemical_name_systematic
;
 1,2,2,3,3,4,4,5-octamethyl-6,7,8-trioxabicyclo[3.2.1]octane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.47(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.91(2)
_cell_length_b                   13.48(2)
_cell_length_c                   13.010(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     2615(6)
_computing_data_collection       'Kuma KM4 software (1989)'
_computing_structure_refinement
;
XTL/E-XTL (Syntex, 1976) (block-diagonal least squares)
;
_computing_structure_solution    'SHELXS86  (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device
'Kuma KM4 computer-controlled four-cicle \k-axis diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  '0.0090 for 58 reflections'
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5537
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        89
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.61
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.160(3)
_exptl_crystal_density_meas      1.18
_exptl_crystal_density_method
;
flotation in H~2~O/glycerol
;
_exptl_crystal_description       'Plate shape'
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     481
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.03
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          3523
_reflns_number_total             5479
_reflns_observed_criterion       refl_observed_if_F_>_6_\s(F)
_cod_data_source_file            ab1017.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(Fo)' 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^(Fo)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2002016