{[Ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanido-κ^2^<i>S</i>,<i>S</i>'}(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)potassium
Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) m479–m480; doi:10.1107/S1600536813021569

data_2238527
_publ_section_title
;
 {[Ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanido-\k^2^<i>S</i>,<i>S</i>'}(1,4,7,10,13,16-hexaoxacyclooctadecane-\k^6^<i>O</i>)potassium
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m479
_journal_page_last               m480
_journal_paper_doi               10.1107/S1600536813021569
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[K (C9 H11 N2 S2) (C12 H24 O6)]'
_chemical_formula_moiety         'C21 H35 K N2 O6 S2'
_chemical_formula_sum            'C21 H35 K N2 O6 S2'
_chemical_formula_weight         514.73
_chemical_name_systematic
{[Ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanido-\k^2^<i>S</i>,<i>S</i>'}(1,4,7,10,13,16-hexaoxacyclooctadecane-\k^6^<i>O</i>)potassium
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.010(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.077(3)
_cell_length_b                   17.816(3)
_cell_length_c                   8.5107(17)
_cell_measurement_reflns_used    16821
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.7
_cell_measurement_theta_min      2.3
_cell_volume                     2575.1(8)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13965
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.8477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                5310
_reflns_number_total             5807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5639.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238527
_cod_database_fobs_code          2238527