Hexaaquazinc(II) dihydrogen-1,2,4,5-benzenetetracarboxylate
Yan-Qiong Sun; Jie Zhang; Guo-Yu Yang; Acta Crystallographica Section E 58 (2002) m548–m550; doi:10.1107/S1600536802016240

data_2201350
_publ_section_title
;
 Hexaaquazinc(II) dihydrogen-1,2,4,5-benzenetetracarboxylate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m548
_journal_page_last               m550
_journal_paper_doi               10.1107/S1600536802016240
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Zn (C10 H4 O8) (H2 O )6 ]'
_chemical_formula_moiety         'Zn (H2 O)6 2+, C10 H4 O8 2-,'
_chemical_formula_sum            'C10 H16 O14 Zn'
_chemical_formula_weight         425.60
_chemical_name_systematic
;
Hexaaqua zinc dihydrogen 1,2,4,5-benzenetetracarboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.972(3)
_cell_length_b                   9.7717(12)
_cell_length_c                   7.3036(9)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.9
_cell_volume                     1510.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction
'SAINT (Bruker, 1999) and SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Siemems SMART 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  0.017
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2454
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.70
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            gold--yellow
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       0.0067(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0488P)^2^+2.3426P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                1311
_reflns_number_total             1341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201350
_cod_database_fobs_code          2201350