3-Oxapentane-1,5-diyl bis(allylsulfonate)
Srinivasan, Bikshandarkoil R.; Nadkarni, Vishnu S.; Mandrekar, Vinod; Raghavaiah, Pallepogu; Acta Crystallographica Section E 63 (2007) o4166–o4166; doi:10.1107/S160053680704679X

data_2215606
_publ_section_title
;
 3-Oxapentane-1,5-diyl bis(allylsulfonate)
;
_journal_coeditor_code           NC2062
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4166
_journal_page_last               o4166
_journal_paper_doi               10.1107/S160053680704679X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H18 O7 S2'
_chemical_formula_moiety         'C10 H18 O7 S2'
_chemical_formula_sum            'C10 H18 O7 S2'
_chemical_formula_weight         314.38
_chemical_name_common            'Diethyleneglycol bis(allylsulfonate)'
_chemical_name_systematic
;
3-Oxapentane-1,5-diyl bis(allylsulfonate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.096(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.022(3)
_cell_length_b                   8.3484(18)
_cell_length_c                   14.894(3)
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.79
_cell_volume                     1466.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4456
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.8670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.260
_refine_ls_extinction_coef       0.0102(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2001)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.3626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                1233
_reflns_number_total             1437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2062.cif
_cod_data_source_block           I
_cod_original_cell_volume        1466.8(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215606
_cod_database_fobs_code          2215606