<i>catena</i>-Poly[(triaquazinc)-μ-furan-2,5-dicarboxylato-κ^3^<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^]
Li, Ya-Feng; Gao, Yue; Xu, Yue; Qin, Xiao-Lin; Gao, Wen-Yuan; Acta Crystallographica Section E 68 (2012) m500–; doi:10.1107/S1600536812012111

data_2234370
_publ_section_title
;
 <i>catena</i>-Poly[(triaquazinc)-\m-furan-2,5-dicarboxylato-\k^3^<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^]
;
_journal_coeditor_code           QM2058
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m500
_journal_paper_doi               10.1107/S1600536812012111
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C6 H2 O5) (H2 O)3]'
_chemical_formula_moiety         'C6 H8 O8 Zn'
_chemical_formula_sum            'C6 H8 O8 Zn'
_chemical_formula_weight         273.51
_chemical_name_systematic
;
<i>catena</i>-Poly[(triaquazinc)-\m-furan-2,5-dicarboxylato-
\k^3^<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3677(15)
_cell_length_b                   8.1353(16)
_cell_length_c                   15.107(3)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.84
_cell_volume                     905.5(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.17
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.220
_refine_diff_density_min         -1.895
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1121
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0825
_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^)+(0.1190P)^2^+7.3441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                1029
_reflns_number_total             1121
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2058.cif
_cod_data_source_block           I
_cod_database_code               2234370
_cod_database_fobs_code          2234370