Octamethylcuneane and Octamethylcubane: the First X-ray Crystal Structure of a Cuneane
Irngartinger, Hermann; Strack, Stefan; Gleiter, Rolf; Brand, Stefan; Acta Crystallographica Section C 53 (1997) 1145–1148; doi:10.1107/S0108270197003740

data_2006426
_publ_section_title
;
 Octamethylcuneane and Octamethylcubane: the First X-ray Crystal
 Structure of a Cuneane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1145
_journal_page_last               1148
_journal_paper_doi               10.1107/S0108270197003740
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C16 H24'
_chemical_formula_weight         216.4
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_type_scat_source           VolC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.5620(10)
_cell_length_b                   8.562
_cell_length_c                   16.8330(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    238
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      11.7
_cell_volume                     1068.67(14)
_computing_cell_refinement       'CAD4 Manual'
_computing_data_collection       'CAD4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), SCHAKAL92 (Keller, 1992)'
_computing_publication_material  'CIF IN  in MolEN'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'direct methods (SHELXS86; Sheldrick, 1985)'
_diffrn_ambient_temperature      238
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            978
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        1.60
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.01
_exptl_crystal_description       Prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.178
_refine_ls_abs_structure_details ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    'All H atoms refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         -0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.2736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.093
_refine_ls_wR_factor_obs         .088
_reflns_number_observed          149
_reflns_number_total             191
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            sk1013.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Changing the space group from '-P 3 2"' to '-R 3 2"' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-06

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.2736P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0369P)^2^+0.2736P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1068.7(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2006426