Pseudosymmetry with <i>Z</i>' = 4 in 1,3-propanesultone at 100K
Billodeaux, Damon R.; Owens, Clyde V.; Sayes, Christie M.; Soper, Steven A.; Fronczek, Frank R.; Acta Crystallographica Section C 55 (1999) 2126–2129; doi:10.1107/S0108270199011592

data_2009211
_publ_section_title
;
 Pseudosymmetry with <i>Z</i>' = 4 in 1,3-propanesultone at 100K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2126
_journal_page_last               2129
_journal_paper_doi               10.1107/S0108270199011592
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C3 H6 O3 S'
_chemical_formula_sum            'C3 H6 O3 S'
_chemical_formula_weight         122.14
_chemical_melting_point          306
_chemical_name_common            '1,3-propane sultone'
_chemical_name_systematic
;
3-hydroxy-1-propanesulfonic acid \g-sultone
;
_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 113.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.272(2)
_cell_length_b                   11.134(8)
_cell_length_c                   10.434(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      9.3
_cell_volume                     985.1(9)
_computing_cell_refinement       'CAD4 Express Software'
_computing_data_collection       'CAD4 Express Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wolcaldo, 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1997)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5592
_diffrn_reflns_theta_full        32.0
_diffrn_reflns_theta_max         32.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        7.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details '1961 Friedel pairs'
_refine_ls_abs_structure_Flack   0.44(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.3979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                4537
_reflns_number_total             5148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1475.cif
_cod_data_source_block           sultone
_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 
;
_cod_original_cell_volume        985.2(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009211
_cod_database_fobs_code          2009211