#------------------------------------------------------------------------------ #$Date: 2017-10-13 01:08:28 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201955 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002079.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_2002079 loop_ _publ_author_name 'Gallacher, A. C.' 'Pinkerton, A. A.' _publ_section_title ; A redetermination of monclinic \g-sulfur ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 125 _journal_page_last 126 _journal_paper_doi 10.1107/S0108270192009661 _journal_volume 49 _journal_year 1993 _chemical_formula_sum S8 _chemical_formula_weight 256.51 _chemical_name_systematic ' gamma sulfur' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 2/c 1' _atom_type_scat_source ; International Tables for X-ray Crystallography (1974, Vol. IV) ; _cell_angle_alpha 90.00 _cell_angle_beta 124.89(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4.00 _cell_length_a 8.455(3) _cell_length_b 13.052(2) _cell_length_c 9.267(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 14 _cell_measurement_theta_min 12 _cell_volume 838.8(9) _computing_cell_refinement CAD4_(Enraf-Nonius,_1977) _computing_data_collection CAD4_(Enraf-Nonius,_1977) _computing_data_reduction process_MolEN_(Fair,_1990) _computing_molecular_graphics ORTEPII_(Johnson,_1976) _computing_publication_material CIF_MolEN_(Fair,_1990) _computing_structure_refinement LSFM_MolEN_(Fair,_1990) _diffrn_measurement_device Enraf_Nonius_CAD4 _diffrn_measurement_method ; 3\q/1\q (\w/\q motor coupling ration 1:0.33) ; _diffrn_radiation_type Mo_K\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1845 _diffrn_reflns_theta_max 25.99 _diffrn_standards_decay_% -1.12 _diffrn_standards_interval_time 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.955 _exptl_absorpt_correction_T_max 1.0998 _exptl_absorpt_correction_T_min 0.7652 _exptl_absorpt_correction_type refined_empirical_(Walker_&_Stuart,_1983) _exptl_crystal_colour pale_yellow _exptl_crystal_density_diffrn 2.03 _exptl_crystal_description needle _exptl_crystal_F_000 512 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.3117 _refine_diff_density_min -0.3842 _refine_ls_abs_structure_details ; ? ; _refine_ls_extinction_coef 0.56E-6 _refine_ls_extinction_method isotropic_(Zachariasen,_1963) _refine_ls_goodness_of_fit_obs 1.222 _refine_ls_hydrogen_treatment not_included _refine_ls_number_parameters 74 _refine_ls_number_reflns 939 _refine_ls_R_factor_obs 0.036 _refine_ls_shift/esd_max 0.004 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^/ [\s^2^(F~o~^2^) + 0.0011F~o~^4^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.041 _reflns_number_observed 939 _reflns_number_total 1727 _reflns_observed_criterion I>3.0\s(I) _cod_data_source_file ab1021.cif _cod_data_source_block ab1021_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '4F~o~^2^/ [\s^2^(F~o~^2^) + 0.0011F~o~^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/ [\s^2^(F~o~^2^) + 0.0011F~o~^4^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 1 2/c 1 ' _cod_database_code 2002079 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 S1 0.0797(6) 0.0562(8) 0.0675(6) 0.0211(6) 0.0413(4) 0.0063(6) S2 0.0365(4) 0.0697(8) 0.0559(5) -0.0037(5) 0.0239(3) 0.0058(6) S3 0.0530(5) 0.0669(9) 0.0430(4) 0.0066(6) 0.0249(3) 0.0133(5) S4 0.0536(4) 0.0487(7) 0.0511(5) -0.0067(5) 0.0317(3) -0.0092(5) S5 0.0754(6) 0.0472(7) 0.0651(5) 0.0031(6) 0.0438(4) -0.0095(5) S6 0.0760(5) 0.0880(10) 0.0731(5) -0.0369(6) 0.0533(3) -0.0208(6) S7 0.0421(5) 0.0930(10) 0.0674(7) 0.0069(7) 0.0246(4) -0.0128(7) S8 0.1215(8) 0.0496(8) 0.0682(6) -0.0331(7) 0.0571(5) -0.0219(6) 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 S1 0.6485(2) 0.34570(10) 0.3247(2) 0.0671(7) Uani S2 0.81100(10) 0.57920(10) 0.47080(10) 0.0522(6) Uani S3 0.7446(2) 0.44300(10) 0.53190(10) 0.0534(6) Uani S4 0.5836(2) 0.67680(10) 0.38400(10) 0.0511(5) Uani S5 0.0799(2) 0.79790(10) 0.1993(2) 0.0614(6) Uani S6 0.2427(2) 1.03100(10) 0.2201(2) 0.0787(7) Uani S7 0.3074(2) 0.89380(10) 0.3501(2) 0.0640(7) Uani S8 0.1483(2) 1.12710(10) 0.3294(2) 0.0744(7) Uani loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag S1 S1 S3 107.90(10) yes S3 S2 S4 107.78(9) yes S1 S3 S2 107.75(9) yes S2 S4 S4 108.62(9) yes S5 S5 S7 107.38(9) yes S7 S6 S8 107.10(10) yes S5 S7 S6 107.71(7) yes S6 S8 S8 107.95(8) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S1 S1 2.060(2) yes S1 S3 2.043(2) yes S2 S3 2.040(2) yes S2 S4 2.049(2) yes S4 S4 2.0370(10) yes S5 S5 2.039(3) yes S5 S7 2.035(2) yes S6 S7 2.051(2) yes S6 S8 2.040(3) yes S8 S8 2.058(2) yes 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 S1' S1 S3 S2 -99.10(10) yes S3 S1 S1' S3' 98.50(10) yes S4 S2 S3 S1 99.20(10) yes S3 S2 S4 S4' -98.40(10) yes S2 S4 S4' S2' 98.00(10) yes S5' S5 S7 S6 -99.90(10) yes S7 S5 S5' S7' 99.80(10) yes S8 S6 S7 S5 99.20(10) yes S7 S6 S8 S8' -98.60(10) yes S6 S8 S8' S6' 99.50(10) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 59726