A nanoporous three-dimensional metal coordination polymer {(NH~4~)~2~Zn[C~6~H~2~(COO)~4~]·8H~2~O}~<i>n~</i>
Yan-Qiong Sun; Jie Zhang; Guo-Yu Yang; Acta Crystallographica Section E 58 (2002) m540–m542; doi:10.1107/S1600536802015994

data_2201453
_publ_section_title
;
 A nanoporous three-dimensional metal coordination polymer
 {(NH~4~)~2~Zn[C~6~H~2~(COO)~4~]&#x00B7;8H~2~O}~<i>n~</i>
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m540
_journal_page_last               m542
_journal_paper_doi               10.1107/S1600536802015994
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Zn (C10 H2 O8 ) ] (N H4 )2 , 8H2 O'
_chemical_formula_moiety         '2(NH4) (C10H2O8) Zn 8H2O'
_chemical_formula_sum            'C10 H26 N2 O16 Zn'
_chemical_formula_weight         495.70
_chemical_name_systematic
;
poly[Ammonium Zinc-\m-benzene-1,2,4,5-
tetracarboxylato-octahydrate
;
_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                 91.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.555(2)
_cell_length_b                   15.300(3)
_cell_length_c                   11.072(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1956.3(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection
;
Bruker SMART
;
_computing_data_reduction        '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_measurement_device_type  'Siemems SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0103
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4233
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    none
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0773P)^2^+1.4324P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2015
_reflns_number_total             2242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6141.cif
_cod_data_source_block           I
_cod_original_cell_volume        1956.4(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201453
_cod_database_fobs_code          2201453