<i>catena</i>-Poly[[[aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]-μ-furan-2,5-dicarboxylato-κ^2^<i>O</i>^2^:<i>O</i>^5^] trihydrate]
Li, Ya-Feng; Xu, Yue; Qin, Xiao-Lin; Gao, Wen-Yuan; Gao, Yue; Acta Crystallographica Section E 68 (2012) m659–; doi:10.1107/S1600536812016856

data_2234635
_publ_section_title
;
 <i>catena</i>-Poly[[[aquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]-\m-furan-2,5-dicarboxylato-\k^2^<i>O</i>^2^:<i>O</i>^5^]
 trihydrate]
;
_journal_coeditor_code           HB6727
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m659
_journal_paper_doi               10.1107/S1600536812016856
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C6 H2 O5) (C3 H4 N2)2 (H2 O)], 3H2 O'
_chemical_formula_moiety         'C12 H12 Cu N4 O6, 3(H2 O)'
_chemical_formula_sum            'C12 H18 Cu N4 O9'
_chemical_formula_weight         425.85
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]-
\m-furan-2,5-dicarboxylato-\k^2^<i>O</i>^2^:<i>O</i>^5^] trihydrate]
;
_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                 113.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5725(15)
_cell_length_b                   13.339(3)
_cell_length_c                   18.881(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     1750.0(8)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16495
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.7281
_exptl_absorpt_correction_T_min  0.5136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3204
_reflns_number_total             3977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6727.cif
_cod_data_source_block           I
_cod_original_cell_volume        1750.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234635
_cod_database_fobs_code          2234635