Pentaaqua(4,6-dihydroxybenzene-1,3-disulfonato-κ<i>O</i>^1^)zinc pentahydrate
Zhu, Zhi-Biao; Gao, Shan; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m492–m493; doi:10.1107/S1600536812012317

data_2234464
_publ_section_title
;
 Pentaaqua(4,6-dihydroxybenzene-1,3-disulfonato-\k<i>O</i>^1^)zinc
 pentahydrate
;
_journal_coeditor_code           XU5482
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m492
_journal_page_last               m493
_journal_paper_doi               10.1107/S1600536812012317
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C6 H4 O8 S2) (H2 O)5], 5H2 O'
_chemical_formula_moiety         'C6 H14 O13 S2 Zn, 5(H2 O)'
_chemical_formula_sum            'C6 H24 O18 S2 Zn'
_chemical_formula_weight         513.74
_chemical_name_systematic
;
Pentaaqua(4,6-dihydroxybenzene-1,3-disulfonato-\k<i>O</i>^1^)zinc
pentahydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.3680(10)
_cell_angle_beta                 104.6900(10)
_cell_angle_gamma                92.9530(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1479(3)
_cell_length_b                   11.8929(5)
_cell_length_c                   12.2044(6)
_cell_measurement_reflns_used    8162
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.02
_cell_volume                     936.27(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC and Rigaku, 2002)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       '\w scan'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9270
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.8199
_exptl_absorpt_correction_T_min  0.7468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0505P)^2^+0.7681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3883
_reflns_number_total             4257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5482.cif
_cod_data_source_block           I
_cod_database_code               2234464
_cod_database_fobs_code          2234464