#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004879.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_2004879 loop_ _publ_author_name 'Burd, C. J.' 'Dobson, A. J.' 'Gerkin, R. E.' _publ_section_title ; Redetermination of Octahydrochrysene ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1241 _journal_page_last 1243 _journal_paper_doi 10.1107/S0108270195015460 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C18 H20' _chemical_formula_sum 'C18 H20' _chemical_formula_weight 236.36 _chemical_name_common Octahydrochrysene _chemical_name_systematic ' 1,2,3,4,7,8,9,10-octahydrochrysene' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 100.793(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.1293(7) _cell_length_b 7.2499(6) _cell_length_c 10.0753(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 17.5 _cell_measurement_theta_min 14.3 _cell_volume 655.05(9) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1989)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 296 _diffrn_measurement_device 'Rigaku AFC5S' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1634 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.00 _diffrn_standards_decay_% '+-2.6 variation' _diffrn_standards_interval_count 150 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 0.062 _exptl_absorpt_correction_type none _exptl_crystal_colour 'faintly amber' _exptl_crystal_density_diffrn 1.198 _exptl_crystal_density_meas ? _exptl_crystal_description prism _exptl_crystal_F_000 256 _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.23 _refine_diff_density_max 0.18 _refine_diff_density_min -0.19 _refine_ls_extinction_coef 8E-6(1) _refine_ls_extinction_method 'Zachariasen (1963, 1968)' _refine_ls_goodness_of_fit_obs 1.76 _refine_ls_hydrogen_treatment 'All H atoms refined isotropically' _refine_ls_matrix_type full _refine_ls_number_parameters 123 _refine_ls_number_reflns 947 _refine_ls_R_factor_obs 0.045 _refine_ls_shift/esd_max <0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s~F~^2^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.053 _reflns_number_observed 1014 _reflns_number_total 1729 _reflns_observed_criterion 'I >3.0\s~I~' _cod_data_source_file fg1138.cif _cod_data_source_block octahydrochrysene _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/\s~F~^2^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s~F~^2^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2004879 loop_ _symmetry_equiv_pos_as_xyz x,y,z '-x, 1/2 +y, 1/2 -z' '-x, -y, -z' 'x, 1/2 -y, 1/2 + z' 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 0.0430(10) 0.0580(10) 0.0550(10) -0.0010(10) 0.0150(10) 0.0050(10) C2 0.0570(10) 0.0610(10) 0.0570(10) 0.0150(10) 0.0240(10) 0.0040(10) C3 0.0580(10) 0.0530(10) 0.0610(10) 0.0130(10) 0.0170(10) -0.0060(10) C4 0.0530(10) 0.0410(10) 0.0460(10) 0.0030(10) 0.0130(10) -0.0070(10) C5 0.0480(10) 0.0330(10) 0.0480(10) -0.0080(10) 0.0110(10) -0.0070(10) C6 0.0440(10) 0.0380(10) 0.0550(10) -0.0110(10) 0.0120(10) -0.0020(10) C7 0.0370(10) 0.0410(10) 0.0400(10) 0.0000(10) 0.0060(10) 0.0040(10) C8 0.0390(10) 0.0350(10) 0.0330(10) 0.0010(10) 0.0040(10) -0.0010(10) C9 0.0390(10) 0.0300(10) 0.0330(10) -0.0030(10) 0.0060(10) 0.0000(10) 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_type_symbol C1 -0.3555(2) -0.0178(3) 0.1858(2) 0.0509(6) Uij C C2 -0.3334(3) 0.1400(3) 0.2876(2) 0.0569(7) Uij C C3 -0.2930(3) 0.3140(3) 0.2211(2) 0.0565(7) Uij C C4 -0.1441(2) 0.2902(3) 0.1755(2) 0.0463(6) Uij C C5 0.1025(2) 0.2212(3) 0.0336(2) 0.0428(5) Uij C C6 0.2156(2) 0.1958(3) -0.0348(2) 0.0454(6) Uij C C7 -0.2303(2) -0.0312(3) 0.1063(2) 0.0392(5) Uij C C8 -0.1297(2) 0.1097(2) 0.1044(2) 0.0361(5) Uij C C9 -0.0078(2) 0.0840(2) 0.0347(2) 0.0341(5) Uij C H1A -0.450(3) 0.002(3) 0.121(2) 0.072(7) Uiso H H1B -0.365(2) -0.141(3) 0.230(2) 0.069(7) Uiso H H2A -0.246(2) 0.106(3) 0.366(2) 0.073(7) Uiso H H2B -0.430(3) 0.158(3) 0.329(2) 0.071(6) Uiso H H3A -0.292(2) 0.421(3) 0.282(2) 0.071(7) Uiso H H3B -0.377(2) 0.338(3) 0.136(2) 0.072(7) Uiso H H4A -0.062(2) 0.302(3) 0.257(2) 0.058(6) Uiso H H4B -0.135(2) 0.394(3) 0.112(2) 0.060(6) Uiso H H5 0.093(2) 0.334(3) 0.080(2) 0.052(5) Uiso H H6 0.287(2) 0.298(3) -0.039(2) 0.056(6) Uiso H loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H 0 0 'Stewart, Davidson and Simpson (1965)' C .002 .002 'Cromer and Waber (1974)' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 2 0 1 -1 1 1 2 0 3 -3 3 0 -4 5 0 -2 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 C7 ? ? 112.7(2) yes C1 C2 C3 ? ? 110.0(2) yes C2 C3 C4 ? ? 110.2(2) yes C3 C4 C8 ? ? 113.8(2) yes C6 C5 C9 ? ? 121.2(2) yes C5 C6 C7 ? 3_555 121.8(2) yes C1 C7 C6 ? 3_555 118.4(2) yes C1 C7 C8 ? ? 122.1(2) yes C6 C7 C8 3_555 ? 119.5(2) yes C4 C8 C7 ? ? 121.3(2) yes C4 C8 C9 ? ? 119.3(2) yes C7 C8 C9 ? ? 119.5(2) yes C5 C9 C8 ? ? 122.0(2) yes C5 C9 C9 ? 3_555 117.4(2) yes C8 C9 C9 ? 3_555 120.6(2) yes C2 C1 H1A ? ? 109.0(10) no C2 C1 H1B ? ? 112.0(10) no C7 C1 H1A ? ? 108.0(10) no C7 C1 H1B ? ? 108.0(10) no H1A C1 H1B ? ? 106(2) no C1 C2 H2A ? ? 109.0(10) no C1 C2 H2B ? ? 110.0(10) no C3 C2 H2A ? ? 109.0(10) no C3 C2 H2B ? ? 112.0(10) no H2A C2 H2B ? ? 108(2) no C2 C3 H3A ? ? 111.0(10) no C2 C3 H3B ? ? 107.0(10) no C4 C3 H3A ? ? 112.0(10) no C4 C3 H3B ? ? 109.0(10) no H3A C3 H3B ? ? 107(2) no C3 C4 H4A ? ? 108.0(10) no C3 C4 H4B ? ? 107.0(10) no C8 C4 H4A ? ? 110.0(10) no C8 C4 H4B ? ? 109.0(10) no H4A C4 H4B ? ? 108(2) no C6 C5 H5 ? ? 121.0(10) no C9 C5 H5 ? ? 118.0(10) no C5 C6 H6 ? ? 119.0(10) no C7 C6 H6 3_555 ? 119.0(10) 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 ? 1.524(3) yes C1 C7 ? 1.517(3) yes C2 C3 ? 1.507(3) yes C3 C4 ? 1.524(3) yes C4 C8 ? 1.509(2) yes C5 C6 ? 1.357(3) yes C5 C9 ? 1.416(2) yes C6 C7 3_555 1.414(2) yes C7 C8 ? 1.375(2) yes C8 C9 ? 1.435(2) yes C9 C9 3_555 1.425(3) yes C1 H1A ? 0.99(2) no C1 H1B ? 1.01(2) no C2 H2A ? 1.04(2) no C2 H2B ? 1.05(2) no C3 H3A ? 0.99(2) no C3 H3B ? 1.05(2) no C4 H4A ? 1.00(2) no C4 H4B ? 1.00(2) no C5 H5 ? 0.95(2) no C6 H6 ? 0.99(2) 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 _geom_torsion_publ_flag C1 C2 C3 C4 -63.5(2) yes C2 C3 C4 C8 45.3(2) yes C3 C4 C8 C7 -12.1(3) yes C4 C8 C7 C1 -3.5(3) yes C8 C7 C1 C2 -14.6(3) yes C7 C1 C2 C3 47.6(3) yes C1 C7 C6* C5* -177.0(2) no C1 C7 C8 C9 175.8(2) no C2 C1 C7 C6* 164.0(2) no C3 C4 C8 C9 168.6(2) no C4 C8 C7 C6* 178.0(2) no C4 C8 C9 C5 1.8(2) no C4 C8 C9 C9* -179.2(2) no C5 C6 C7* C8* -1.6(3) no C5 C9 C8 C7 -177.5(2) no C5 C9 C9* C8* -1.0(3) no C6 C5 C9 C8 -178.8(2) no C6 C5 C9 C9* 2.2(3) no C6 C7* C8* C9* 2.7(2) no C7 C6* C5* C9* 0.9(3) no C7 C8 C9 C9* 1.4(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 54311771