A host‒guest complex of diaquabis[1-hydroxy-2(1<i>H</i>)-pyridinethionato-<i>O</i>,<i>S</i>]magnesium(II) and 2,2'-dithiobis(pyridine <i>N</i>-oxide)
Bond, Andrew; Jones, William; Acta Crystallographica Section C 56 (2000) 436–437; doi:10.1107/S0108270199013608

data_2010801
_publ_section_title
;A host--guest complex of
 diaquabis[1-hydroxy-2(1<i>H</i>)-pyridinethionato-<i>O</i>,<i>S</i>]magnesium(II)
 and 2,2'-dithiobis(pyridine <i>N</i>-oxide)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              436
_journal_page_last               437
_journal_paper_doi               10.1107/S0108270199013608
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Mg (C5 H4 N O S)2 (H2 O)2], C10 H8 N2 O2 S2'
_chemical_formula_moiety         'C10 H12 Mg N2 O4 S2, C10 H8 N2 O2 S2'
_chemical_formula_sum            'C20 H20 Mg N4 O6 S4'
_chemical_formula_weight         564.95
_chemical_name_common
;
[diaquamagnesium pyrithione][dithiobis(pyridine-N-oxide)]
;
_chemical_name_systematic
;
[diaquabis(1-hydroxy-2(1H)-pyridinethiolato)magnesium(II)]
[2,2'-dithiobis(pyridine-N-oxide)]
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.101(2)
_cell_length_b                   13.564(3)
_cell_length_c                   21.573(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     2370.0(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1998)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics
'XP in SHELXTL/PC (Sheldrick, 1994) and CAMERON (Pearce et al., 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC7R four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .065
_diffrn_reflns_av_sigmaI/netI    .0435
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2910
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .474
_exptl_absorpt_correction_T_max  .867
_exptl_absorpt_correction_T_min  .840
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .25
_refine_diff_density_min         -.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .050
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .017
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.5439P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                2179
_reflns_number_total             2721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1120.cif
_cod_data_source_block           I
_cod_original_cell_volume        2370.1(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010801
_cod_database_fobs_code          2010801