avogadro-data 1.2.0-3 / usr / share / avogadro / crystals / elements / S8-Sulfur-gamma.cif

# Part of the Crystallography Open Database
# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/cod/cif/2/2002079.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_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_scheme      '4F~o~^2^/ [\s^2^(F~o~^2^) + 0.0011F~o~^4^]'
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          939
_reflns_number_total             1727
_reflns_observed_criterion       I>3.0\s(I)
_[local]_cod_data_source_file    ab1021.cif
_[local]_cod_data_source_block   ab1021_structure_1_of_1
_[local]_cod_cif_authors_sg_H-M  'P 1 2/c 1                       '
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_
_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_
_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_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_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
_cod_database_code 2002079