<i>N</i>,<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'-Hexakis(2-hydroxyethyl)butane-1,4-diaminium bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)zincate
Zhang, Xiulan; Xie, Bin; Zou, Like; Wang, Jun; Lin, Xiao; Acta Crystallographica Section E 69 (2013) m368–m369; doi:10.1107/S1600536813014992

data_2238212
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'-Hexakis(2-hydroxyethyl)butane-1,4-diaminium
 bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)zincate
;
_journal_coeditor_code           LH5618
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m368
_journal_page_last               m369
_journal_paper_doi               10.1107/S1600536813014992
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C16 H38 N2 O6) [Zn (C3 S5)2]'
_chemical_formula_moiety         'C16 H38 N2 O6 2+, C6 S10 Zn 2-'
_chemical_formula_sum            'C22 H38 N2 O6 S10 Zn'
_chemical_formula_weight         812.51
_chemical_name_systematic
'<i>N</i>,<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'-Hexakis(2-hydroxyethyl)butane-1,4-diaminium bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)zincate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                69.803(5)
_cell_angle_beta                 84.566(5)
_cell_angle_gamma                76.909(6)
_cell_formula_units_Z            2
_cell_length_a                   9.051(5)
_cell_length_b                   13.142(7)
_cell_length_c                   15.321(8)
_cell_measurement_reflns_used    6094
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.54
_cell_volume                     1665.6(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11410
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.555
_diffrn_reflns_theta_min         1.688
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.7666
_exptl_absorpt_correction_T_min  0.7570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+1.1464P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                6279
_reflns_number_total             7406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5618.cif
_cod_data_source_block           I
_cod_database_code               2238212
_cod_database_fobs_code          2238212
_shelx_hkl_checksum              87233
_shelx_res_checksum              22255
_shelxl_version_number           20.13