<i>catena</i>-Poly[[triaquacopper(II)]-μ~2~-furan-2,5-dicarboxylato-κ^4^<i>O</i>^1^,<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) m445–; doi:10.1107/S1600536812010161

data_2234484
_publ_section_title
;
 <i>catena</i>-Poly[[triaquacopper(II)]-\m~2~-furan-2,5-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^]
;
_journal_coeditor_code           ZJ2064
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m445
_journal_paper_doi               10.1107/S1600536812010161
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C6 H2 O5) (H2 O)3]'
_chemical_formula_moiety         'C6 H8 Cu O8'
_chemical_formula_sum            'C6 H8 Cu O8'
_chemical_formula_weight         271.66
_chemical_name_systematic
;
<i>catena</i>-Poly[[triaquacopper(II)]-\m~2~-furan-2,5-dicarboxylato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0559(14)
_cell_length_b                   15.040(3)
_cell_length_c                   8.1578(16)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.20
_cell_volume                     863.7(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      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8400
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0277P)^2^+0.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                1656
_reflns_number_total             1985
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2064.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234484
_cod_database_fobs_code          2234484