Sodium 1,12-Dodecylene Disulfate Hydrate
Rudert, R.; Czichocki, G.; Acta Crystallographica Section C 52 (1996) 1670–1673; doi:10.1107/S0108270196003071

data_2005141
_publ_contact_author
;
Rainer Rudert
Bundesanstalt f\"ur Materialforschung und -pr\"ufung
Rudower Chaussee 5
12489 Berlin
Germany
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_publ_section_title
;
 Sodium 1,12-Dodecylene Disulfate Hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1670
_journal_page_last               1673
_journal_paper_doi               10.1107/S0108270196003071
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '2Na + , C12 H24 O8 S2 2- , 2/3H2 O'
_chemical_formula_moiety         '2Na + , C12 H24 O8 S2 2- , 0.66H2 O'
_chemical_formula_sum            'C12 H25.33 Na2 O8.67 S2'
_chemical_formula_weight         418.42
_chemical_name_systematic
;
 Sodium 1,12-dodecylene disulfate hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.820(12)
_cell_angle_beta                 85.49(2)
_cell_angle_gamma                72.92(2)
_cell_formula_units_Z            3
_cell_length_a                   7.087(2)
_cell_length_b                   10.2878(15)
_cell_length_c                   19.539(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      14
_cell_volume                     1357.5(5)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \q/2\q
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8230
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   empirical_via_\y_scans_(Fair,_1990)
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       plate
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.66(2)
_exptl_crystal_size_mid          0.11(2)
_exptl_crystal_size_min          0.020(5)
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.483
_refine_ls_extinction_coef       0.0053(16)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         -0.122
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1620
_refine_ls_wR_factor_obs         0.1366
_reflns_number_observed          5198
_reflns_number_total             7435
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1176.cif
_cod_data_source_block           c275
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005141