<i>catena</i>-Poly[[[diaquacopper(II)]-μ-quinoline-2,3-dicarboxylato-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^] monohydrate]
Xia, Qiao-Hua; Guo, Zhong-Fu; Liu, Li; Wang, Zhi-kun; Li, Bing; Acta Crystallographica Section E 68 (2012) m1395–; doi:10.1107/S1600536812043206

data_2236077
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquacopper(II)]-\m-quinoline-2,3-dicarboxylato-\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^]
 monohydrate]
;
_journal_coeditor_code           BH2454
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1395
_journal_paper_doi               10.1107/S1600536812043206
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C11 H5 N O4) (H2 O)2], H2 O'
_chemical_formula_moiety         'C11 H11 Cu N O7'
_chemical_formula_sum            'C11 H11 Cu N O7'
_chemical_formula_weight         332.76
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacopper(II)]-\m-quinoline-2,3-dicarboxylato-
\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^3^] monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.74(3)
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                116.03(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0284(14)
_cell_length_b                   7.5836(15)
_cell_length_c                   13.276(3)
_cell_measurement_reflns_used    5355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     607.7(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w 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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5813
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0501P)^2^+0.4308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2382
_reflns_number_total             2696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2454.cif
_cod_data_source_block           I
_cod_original_cell_volume        607.7(2)
_cod_database_code               2236077
_cod_database_fobs_code          2236077