#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006426.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_2006426 loop_ _publ_author_name 'Irngartinger, Hermann' 'Strack, Stefan' 'Gleiter, Rolf' 'Brand, Stefan' _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 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z 5 -x,-x+y,-z 6 x-y,-y,-z 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 -y,-x,z 11 x,x-y,z 12 -x+y,y,z 13 x+2/3,y+1/3,z+1/3 14 -y+2/3,x-y+1/3,z+1/3 15 -x+y+2/3,-x+1/3,z+1/3 16 y+2/3,x+1/3,-z+1/3 17 -x+2/3,-x+y+1/3,-z+1/3 18 x-y+2/3,-y+1/3,-z+1/3 19 -x+2/3,-y+1/3,-z+1/3 20 y+2/3,-x+y+1/3,-z+1/3 21 x-y+2/3,x+1/3,-z+1/3 22 -y+2/3,-x+1/3,z+1/3 23 x+2/3,x-y+1/3,z+1/3 24 -x+y+2/3,y+1/3,z+1/3 25 x+1/3,y+2/3,z+2/3 26 -y+1/3,x-y+2/3,z+2/3 27 -x+y+1/3,-x+2/3,z+2/3 28 y+1/3,x+2/3,-z+2/3 29 -x+1/3,-x+y+2/3,-z+2/3 30 x-y+1/3,-y+2/3,-z+2/3 31 -x+1/3,-y+2/3,-z+2/3 32 y+1/3,-x+y+2/3,-z+2/3 33 x-y+1/3,x+2/3,-z+2/3 34 -y+1/3,-x+2/3,z+2/3 35 x+1/3,x-y+2/3,z+2/3 36 -x+y+1/3,y+2/3,z+2/3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .041(2) .101(3) .064(2) .0205(10) .010(2) .0048(8) C2 .0360(15) .0480(13) .0389(11) .0180(7) .0033(12) .0017(6) C3 .044(2) .044(2) .032(2) .0222(9) .000 .000 C4 .072(2) .072(2) .038(2) .0360(12) .000 .000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .3639(4) .1820(2) .4437(2) .0754(13) Uani d S 1 . C C2 .1716(3) .0858(2) .47317(13) .0423(9) Uani d S 1 . C C3 0 0 .4191(2) .0403(12) Uani d S 1 . C C4 0 0 .3298(3) .061(2) Uani d S 1 . C H4 .063(2) .127(5) .3075(16) .097(11) Uiso d S 1 . H H1A .390(4) .094(5) .4117(16) .117(10) Uiso d . 1 . H H1B .456(6) .228(3) .491(2) .119(14) Uiso d S 1 . H loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 H1A . . 110.(2) no C2 C1 H1B . . 112.(2) no H1A C1 H1B . . 105.8(19) no C1 C2 C2 . 3_556 125.10(10) yes C2 C2 C2 5_556 3_556 89.9(2) yes C1 C2 C3 . . 125.2(2) yes C2 C2 C3 5_556 . 90.30(10) yes C4 C3 C2 . . 125.60(10) yes C2 C3 C2 . 4 89.6(2) yes C3 C4 H4 . . 111.8(17) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.510(4) yes C1 H1A . 1.04(3) no C1 H1B . 1.05(4) no C2 C2 5_556 1.561(3) yes C2 C3 . 1.564(3) yes C3 C4 . 1.503(5) yes C4 H4 . 1.01(3) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C1 C2 C3 C4 . . . 0.0 no C2 C2 C3 C4 3_556 . . -135.10(10) no C1 C2 C3 C2 . . 4 -135.20(10) no C2 C2 C3 C2 5_556 . 6 89.70(10) no C2 C2 C3 C2 5_556 4 . -0.1(2) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 14943279