Aquabis[<i>N</i>'-(1,3-dithiolan-2-ylidene)-2-hydroxybenzohydrazidato(0.5{-})-κ^2^<i>N</i>',<i>O</i>]sodium(I)
Bouchameni, Chahra; Beghidja, Chahrazed; Beghidja, Adel; Boutebdja, Mehdi; Acta Crystallographica Section E 68 (2012) m827–m828; doi:10.1107/S1600536812023239

data_2234909
_publ_section_title
;
 Aquabis[<i>N</i>'-(1,3-dithiolan-2-ylidene)-2-hydroxybenzohydrazidato(0.5{-})-\k^2^<i>N</i>',<i>O</i>]sodium(I)
;
_journal_coeditor_code           BQ2359
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m827
_journal_page_last               m828
_journal_paper_doi               10.1107/S1600536812023239
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Na (C10 H9.5 N2 O2 S2)2 (H2 O1)]'
_chemical_formula_moiety         'C20 H21 N4 Na O5 S4'
_chemical_formula_sum            'C20 H21 N4 Na O5 S4'
_chemical_formula_weight         548.68
_chemical_name_systematic
;
Aquabis[<i>N</i>'-(1,3-dithiolan-2-ylidene)-2-hydroxybenzohydrazidato(0.5-)-
\k^2^<i>N</i>',<i>O</i>]sodium(I)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 117.804(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.6960(16)
_cell_length_b                   5.9330(3)
_cell_length_c                   13.5240(12)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1184.99(17)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3660
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.426
_refine_ls_abs_structure_details 'Flack (1983), 970 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+2.9944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                2083
_reflns_number_total             2463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2359.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2234909
_cod_database_fobs_code          2234909