Order-disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder diffraction
W. I. F. David; R. M. Ibberson; S. F. J. Cox; P. T. Wood; Acta Crystallographica, Section B 62 (2006) 953–959; doi:10.1107/S0108768106039309

data_2100718
_publ_contact_author_address
;
ISIS Facility
CCLRC - Rutherford Appleton Laboratory
Chilton, Didcot
Oxfordshire
UK
OX11 0QX
;
_publ_contact_author_email       r.m.ibberson@rl.ac.uk
_publ_contact_author_fax         '+44 (0)1235 445383'
_publ_contact_author_name        'Richard M Ibberson'
_publ_contact_author_phone       '+44 (0)1235 445871'
_publ_section_title
;
Order-disorder transition in monoclinic sulfur: a precise structural
study by high-resolution neutron powder diffraction
;
_journal_coeditor_code           WS5045
_journal_date_accepted           2006-09-25
_journal_date_recd_electronic    2006-02-03
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              953
_journal_page_last               959
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106039309
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         S8
_chemical_formula_structural     S8
_chemical_formula_sum            S8
_chemical_formula_weight         256.58
_chemical_melting_point          392
_chemical_name_common            cyclo-octasulfur
_chemical_name_systematic
;
sulfur
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 95.7460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.81250(10)
_cell_length_b                   10.72320(10)
_cell_length_c                   10.68830(10)
_cell_measurement_temperature    100
_cell_volume                     1233.02(2)
_computing_cell_refinement       'TF12LS (David, 1992)'
_computing_data_collection       'ISIS Instrument control program (ICP)'
_computing_data_reduction        'Standard HRPD normalisation routines'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'TF12LS (David, 1992)'
_computing_structure_solution    ' '
_diffrn_ambient_temperature      5
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'time-of-flight neutron'
_diffrn_radiation_wavelength     1.85-5.98
_exptl_crystal_density_diffrn    2.07310(10)
_exptl_crystal_density_meas      ?
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.096
_refine_ls_goodness_of_fit_all   3.19
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     86
_refine_ls_number_restraints     46
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_observed          1418
_cod_data_source_file            ws5045.cif
_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.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               2100718
_database_code_amcsd 0009946