; Acta Crystallographica, Section B 62 (2006) 280–286; doi:10.1107/S0108768106001893

data_2100458
_publ_contact_author_email       S.Parsons@ed.ac.uk
_publ_contact_author_name        'Simon Parsons'
_journal_coeditor_code           WS5036
_journal_date_accepted           2006-01-17
_journal_date_recd_electronic    2005-08-15
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              280
_journal_page_last               286
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106001893
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C2 H6 O4 S1'
_chemical_formula_sum            'C2 H6 O4 S'
_chemical_formula_weight         126.13
_chemical_name_systematic        dimethylsulfate
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0568(7)
_cell_length_b                   15.9176(10)
_cell_length_c                   5.8001(4)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    220
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1113.13(12)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2198
_diffrn_reflns_theta_full        27.668
_diffrn_reflns_theta_max         30.405
_diffrn_reflns_theta_min         4.104
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2004/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             528
_exptl_crystal_size_max          4.00
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.75
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.11
_refine_ls_abs_structure_details 'Flack, 204 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.14(12)
_refine_ls_extinction_coef       42(9)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9311
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         740
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000165
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + 0.05 + 0.00P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0864
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                594
_reflns_number_total             742
_reflns_threshold_expression     I>2.00u(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        'C2 H6 O4 S1'
_cod_database_code               2100458