Structures of two hexacyclic cage diketone monoacetals
Coxon, J. M.; Fong, S. T.; Steel, P. J.; Bott, S. G.; Marchand, A. P.; Zope, U. R.; Acta Crystallographica Section C 49 (1993) 1859–1862; doi:10.1107/S0108270193003865

data_2001318
_publ_section_title
;
 Structures of two hexacyclic cage diketone monoacetals
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1859
_journal_page_last               1862
_journal_paper_doi               10.1107/S0108270193003865
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H26 O3'
_chemical_formula_weight         326.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.26(5)
_cell_angle_beta                 109.63(5)
_cell_angle_gamma                91.24(5)
_cell_formula_units_Z            2
_cell_length_a                   8.726(6)
_cell_length_b                   10.013(5)
_cell_length_c                   10.322(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    175
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     842.8(10)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3147
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <=2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1098
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)+0.0005(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1098
_reflns_number_total             2968
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1054.cif
_cod_data_source_block           ab1054b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F~o~)+0.0005(F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~)+0.0005(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        842.8(9)
_cod_database_code               2001318