<i>catena</i>-Poly[[octaaquabis(μ~4~-benzene-1,3,5-tricarboxylato)trizinc] tetrahydrate]
Sun, Lin; Qiu, Tao Run; Deng, Hong; Acta Crystallographica Section E 67 (2011) m630–m631; doi:10.1107/S160053681101436X

data_2230200
_publ_section_title
;
 <i>catena</i>-Poly[[octaaquabis(\m~4~-benzene-1,3,5-tricarboxylato)trizinc]
 tetrahydrate]
;
_journal_coeditor_code           ZK2004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m630
_journal_page_last               m631
_journal_paper_doi               10.1107/S160053681101436X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn3 (C9 H3 O6)2 (H2 O)8], 4H2 O'
_chemical_formula_moiety         'C18 H22 O20 Zn3, 4(H2 O)'
_chemical_formula_sum            'C18 H30 O24 Zn3'
_chemical_formula_weight         826.59
_chemical_name_systematic
;
<i>catena</i>-Poly[[octaaquabis(\m~4~-benzene-1,3,5-tricarboxylato)trizinc]
tetrahydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.543(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.745(2)
_cell_length_b                   6.7960(12)
_cell_length_c                   15.183(3)
_cell_measurement_reflns_used    2729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.01
_cell_volume                     1516.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7485
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.451
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.892
_refine_diff_density_min         -0.897
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+4.5340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2247
_reflns_number_gt                1990
_reflns_number_total             2729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zk2004.cif
_cod_data_source_block           I
_cod_original_cell_volume        1516.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230200
_cod_database_fobs_code          2230200