Pentaaqua(acetonitrile-κ<i>N</i>)zinc(II) 4,6-dihydroxybenzene-1,3-disulfonate trihydrate
Xie, Bu-Yun; Huang, Wei; Zhang, Ying; Yang, Rui-Qing; Xie, Yong-Rong; Acta Crystallographica Section E 66 (2010) m341–; doi:10.1107/S1600536810006525

data_2225289
_publ_section_title
;
 Pentaaqua(acetonitrile-\k<i>N</i>)zinc(II)
 4,6-dihydroxybenzene-1,3-disulfonate trihydrate
;
_journal_coeditor_code           HY2283
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_paper_doi               10.1107/S1600536810006525
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C2 H3 N) (H2 O)5] (C6 H4 O8 S2), 3H2 O'
_chemical_formula_moiety         'C2 H13 N O5 Zn 2+, C6 H4 O8 S2 2-, 3(H2 O)'
_chemical_formula_sum            'C8 H23 N O16 S2 Zn'
_chemical_formula_weight         518.80
_chemical_name_systematic
;Pentaaqua(acetonitrile-\k<i>N</i>)zinc(II)
 4,6-dihydroxybenzene-1,3-disulfonate
trihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8731(10)
_cell_length_b                   6.9972(6)
_cell_length_c                   22.9980(17)
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.37
_cell_volume                     2071.6(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10992
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.433
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0457P)^2^+0.7072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                1891
_reflns_number_total             2581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2283.cif
_cod_data_source_block           I
_cod_database_code               2225289
_cod_database_fobs_code          2225289