Hexaaquazinc(II) 3-ammonionaphthalene-1,5-disulfonate tetrahydrate
Genther, Dane J.; Squattrito, Philip J.; Kirschbaum, Kristin; Pinkerton, A. Alan; Acta Crystallographica Section E 63 (2007) m2262–m2262; doi:10.1107/S1600536807036938

data_2215115
_publ_section_title
;
 Hexaaquazinc(II) 3-ammonionaphthalene-1,5-disulfonate tetrahydrate
;
_journal_coeditor_code           HB2484
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2262
_journal_page_last               m2262
_journal_paper_doi               10.1107/S1600536807036938
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn1 (H2 O1)6] (C10 H8 N1 O6 S2)2 , 4H2 O'
_chemical_formula_moiety         'H12 O6 Zn 2+ , 2C10 H8 N O6 S2 - , 4H2 O'
_chemical_formula_sum            'C20 H36 N2 O22 S4 Zn'
_chemical_formula_weight         850.12
_chemical_name_systematic
;
Hexaaquazinc(II) 3-ammonionaphthalene-1,5-disulfonate tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                114.4970(10)
_cell_angle_beta                 101.5630(10)
_cell_angle_gamma                90.8890(10)
_cell_formula_units_Z            1
_cell_length_a                   5.4294(2)
_cell_length_b                   12.7411(5)
_cell_length_c                   12.9537(6)
_cell_measurement_reflns_used    6586
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      34.4
_cell_measurement_theta_min      3.0
_cell_volume                     793.98(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17231
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         34.48
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramidal
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.8611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                5724
_reflns_number_total             6235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2484.cif
_cod_data_source_block           I
_cod_original_cell_volume        793.97(6)
_cod_database_code               2215115
_cod_database_fobs_code          2215115