Sodium cyclododecyl sulfate trihydrate, Na^+^.C~12~H~23~O~4~S^{‒^}.3H~2~O
Rudert, Rainer; Vollhardt, Dieter; Czichocki, Gunther; Acta Crystallographica Section C 50 (1994) 1054–1057; doi:10.1107/S0108270193013897

data_2009902
_publ_contact_author
;
 Rainer Rudert
;
_publ_section_title
;
 Sodium cyclododecyl sulfate trihydrate,
 Na^+^.C~12~H~23~O~4~S^{--^}.3H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1054
_journal_page_last               1057
_journal_paper_doi               10.1107/S0108270193013897
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Na1 1+ , C12 H23 O4 S1 1- , 3H2 O1'
_chemical_formula_sum            'C12 H29 Na O7 S'
_chemical_formula_weight         340.42
_chemical_name_systematic        'sodium cyclododecylsulfate trihydrate'
_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'
_atom_type_scat_source           IntTabIV
_audit_creation_method           'PLATON TABLE ACC option'
_cell_angle_alpha                90
_cell_angle_beta                 95.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.448(3)
_cell_length_b                   6.3940(10)
_cell_length_c                   21.392(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      20
_cell_measurement_theta_min      16
_cell_volume                     878.1(5)
_computing_cell_refinement       'Enraf-Nonius CAD4 software'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_ambient_temperature      300
_diffrn_measurement_device
'Enraf-Nonius CAD-4 computer-controlled \k-axis'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1826
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.08
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.37
_refine_ls_abs_structure_details
;
absolute structure has not been determined
;
_refine_ls_extinction_coef       0.0000043
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   3.064
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1541
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1578
_reflns_number_total             1783
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            se1041.cif
_cod_data_source_block           global
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s(F~o~)^2^' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H29 Na1 O7 S1'
_cod_database_code               2009902