(15-Crown-5-κ^5^<i>O</i>)[<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl thiosulfato-κ<i>O</i>]sodium
Sun, Dong-Qing; Yang, Jing-Kui; Acta Crystallographica Section E 67 (2011) m934–; doi:10.1107/S1600536811022252

data_2230968
_publ_section_title
;
 (15-Crown-5-\k^5^<i>O</i>)[<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl
 thiosulfato-\k<i>O</i>]sodium
;
_journal_coeditor_code           ZS2116
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m934
_journal_paper_doi               10.1107/S1600536811022252
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Na (C2 H Cl2 O3 S2) (C10 H20 O5)]'
_chemical_formula_moiety         'C12 H21 Cl2 Na O8 S2'
_chemical_formula_sum            'C12 H21 Cl2 Na O8 S2'
_chemical_formula_weight         451.30
_chemical_name_common
;
(15-Crown-5)[<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl thiosulfato-
\k<i>O</i>]sodium
;
_chemical_name_systematic
;
[<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl thiosulfato-
\k<i>O</i>](1,4,7,10,13-pentaoxacyclopentadecane)sodium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.854(19)
_cell_angle_beta                 99.53(2)
_cell_angle_gamma                100.76(2)
_cell_formula_units_Z            4
_cell_length_a                   8.4455(18)
_cell_length_b                   15.787(4)
_cell_length_c                   16.778(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      7.15
_cell_volume                     1987.0(9)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4 four-circle'
_diffrn_measurement_method       \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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8439
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.5057
_exptl_absorpt_correction_T_min  0.4649
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0010P)^2^+2.50P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                5027
_reflns_number_total             6904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2116.cif
_cod_data_source_block           I
_cod_database_code               2230968
_cod_database_fobs_code          2230968