#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002016
loop_
_publ_author_name
'Jerzykiewicz, L. B.'
'Dziewońska-Baran, D.'
'Baran, J.'
'Lis, T.'
_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 κ-axis diffractometer'
_diffrn_measurement_method       ω/2θ
_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/σ²(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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_aniso_label
O1A
O2A
O3A
C1A
C2A
C3A
C4A
C5A
C6A
C7A
C8A
C9A
C10A
C11A
C12A
C13A
O1B
O2B
O3B
C1B
C2B
C3B
C4B
C5B
C6B
C7B
C8B
C9B
C10B
C11B
C12B
C13B
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1A -0.03319(9) 0.10320(10) 0.18787(10)
O2A 0.03274(9) 0.02573(10) 0.16350(11)
O3A 0.07097(8) 0.16596(10) 0.08248(9)
C1A -0.06356(14) 0.25761(17) 0.11008(16)
C2A -0.00867(15) 0.27092(17) 0.33347(16)
C3A 0.10439(15) 0.33787(16) 0.21527(19)
C4A 0.08571(16) 0.09188(18) 0.37398(16)
C5A 0.20299(16) 0.2171(2) 0.36181(19)
C6A 0.25657(14) 0.15880(18) 0.15697(18)
C7A 0.21823(16) 0.00327(18) 0.24713(19)
C8A 0.14069(17) 0.01451(19) 0.03185(18)
C9A 0.00983(12) 0.19544(14) 0.15964(13)
C10A 0.06097(12) 0.24041(14) 0.25189(14)
C11A 0.13172(13) 0.16261(15) 0.29626(14)
C12A 0.17880(12) 0.10151(14) 0.20697(15)
C13A 0.10928(13) 0.07760(14) 0.12152(14)
O1B 0.46641(10) 0.75607(10) 0.71159(10)
O2B 0.45803(10) 0.83539(10) 0.78815(10)
O3B 0.50479(9) 0.90081(9) 0.63907(11)
C1B 0.53907(16) 0.75031(17) 0.55070(18)
C2B 0.33967(16) 0.71189(17) 0.53900(19)
C3B 0.38469(16) 0.87083(18) 0.46107(17)
C4B 0.26884(15) 0.79921(18) 0.72077(19)
C5B 0.22827(15) 0.9165(2) 0.5849(2)
C6B 0.36811(15) 1.05656(16) 0.63947(19)
C7B 0.31349(16) 0.98796(18) 0.80310(18)
C8B 0.51597(16) 0.99884(18) 0.7917(2)
C9B 0.46946(13) 0.80666(14) 0.61320(15)
C10B 0.37491(13) 0.81682(14) 0.56530(15)
C11B 0.31023(13) 0.87347(15) 0.64344(15)
C12B 0.36160(13) 0.95979(14) 0.70297(15)
C13B 0.45792(13) 0.92670(14) 0.72924(15)
H11A -0.1130(13) 0.2764(15) 0.1615(15)
H12A -0.0411(13) 0.3217(15) 0.0880(15)
H13A -0.0957(14) 0.2184(16) 0.0561(16)
H21A 0.0235(14) 0.2915(16) 0.3943(16)
H22A -0.0503(13) 0.2147(15) 0.3505(15)
H23A -0.0511(14) 0.3316(16) 0.3060(16)
H31A 0.1396(15) 0.3709(17) 0.2701(17)
H32A 0.1502(14) 0.3295(16) 0.1585(16)
H33A 0.0605(15) 0.3851(17) 0.1941(17)
H41A 0.1312(14) 0.0429(16) 0.4031(16)
H42A 0.0634(14) 0.1300(17) 0.4338(17)
H43A 0.0386(14) 0.0538(16) 0.3437(16)
H51A 0.2431(13) 0.1659(15) 0.3913(15)
H52A 0.1767(15) 0.2540(17) 0.4206(17)
H53A 0.2390(13) 0.2684(16) 0.3216(16)
H61A 0.3077(13) 0.1765(16) 0.2107(15)
H62A 0.2365(13) 0.2196(15) 0.1245(15)
H63A 0.2827(14) 0.1191(16) 0.1061(16)
H71A 0.2547(13) 0.0200(15) 0.3049(15)
H72A 0.1683(13) -0.0469(15) 0.2692(15)
H73A 0.2539(13) -0.0279(14) 0.1894(15)
H81A 0.1602(15) -0.0568(17) 0.0575(17)
H82A 0.1937(15) 0.0438(16) 0.0006(17)
H83A 0.0932(13) 0.0043(16) -0.0175(16)
H11B 0.5192(15) 0.6791(17) 0.5407(17)
H12B 0.5423(16) 0.7784(18) 0.4826(18)
H13B 0.5919(16) 0.7486(18) 0.5912(18)
H21B 0.2697(14) 0.7167(16) 0.5137(16)
H22B 0.3443(13) 0.6673(15) 0.5974(15)
H23B 0.3764(15) 0.6811(17) 0.4769(17)
H31B 0.3280(15) 0.8787(17) 0.4295(17)
H32B 0.4131(13) 0.9390(15) 0.4691(15)
H33B 0.4297(15) 0.8267(18) 0.4096(17)
H41B 0.2232(15) 0.8346(17) 0.7664(17)
H42B 0.2314(14) 0.7470(16) 0.6873(16)
H43B 0.3140(14) 0.7697(16) 0.7675(15)
H51B 0.1858(14) 0.9501(17) 0.6364(17)
H52B 0.1935(13) 0.8634(15) 0.5505(16)
H53B 0.2432(13) 0.9699(15) 0.5361(16)
H61B 0.3077(13) 1.0804(15) 0.6202(15)
H62B 0.4030(14) 1.0470(16) 0.5745(16)
H63B 0.4036(14) 1.1107(17) 0.6835(16)
H71B 0.2453(14) 0.9962(17) 0.7925(17)
H72B 0.3163(13) 0.9321(15) 0.8569(15)
H73B 0.3385(14) 1.0512(16) 0.8305(16)
H81B 0.4903(16) 0.9993(18) 0.8638(19)
H82B 0.5147(17) 1.0625(18) 0.7620(19)
H83B 0.5730(15) 0.9648(18) 0.8002(18)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 0 International_Tables_Vol_IV_Table_2.2B
H 0 0 International_Tables_Vol_IV_Table_2.2B
O 0 0 International_Tables_Vol_IV_Table_2.2B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -2 1
0 0 4
4 0 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054035
