A redetermination of monclinic γ-sulfur
Gallacher, A. C.; Pinkerton, A. A.; Acta Crystallographica Section C 49 (1993) 125–126; doi:10.1107/S0108270192009661

data_2002079
_publ_section_title
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 A redetermination of monclinic \g-sulfur
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_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
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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 
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_cod_original_sg_symbol_H-M      'P 1 2/c 1                       '
_cod_database_code               2002079