Poly[diammonium [(μ~4~-butane-1,2,3,4-tetracarboxylato)zincate] tetrahydrate]
Jin, Shouwen; Huang, Yanfei; Wei, Shuaishuai; Zhou, Yong; Zhou, Yingping; Acta Crystallographica Section E 68 (2012) m1268–m1269; doi:10.1107/S1600536812038883

data_2236698
_publ_section_title
;
 Poly[diammonium [(\m~4~-butane-1,2,3,4-tetracarboxylato)zincate]
 tetrahydrate]
;
_journal_coeditor_code           WM2679
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1268
_journal_page_last               m1269
_journal_paper_doi               10.1107/S1600536812038883
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(N H4)2 [Zn (C8 H6 O8)], 4H2 O'
_chemical_formula_moiety         '2(H4 N +), C8 H6 O8 Zn 2-, 4(H2 O)'
_chemical_formula_sum            'C8 H22 N2 O12 Zn'
_chemical_formula_weight         403.65
_chemical_name_systematic
;
Poly[diammonium [(\m~4~-butane-1,2,3,4-tetracarboxylato)zincate] tetrahydrate]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.761(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1153(12)
_cell_length_b                   8.8505(8)
_cell_length_c                   13.5704(11)
_cell_measurement_reflns_used    2092
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.613
_cell_measurement_theta_min      2.777
_cell_volume                     1574.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3841
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0587
_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^)+(0.1135P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                1167
_reflns_number_total             1386
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2679.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236698
_cod_database_fobs_code          2236698