Aqua(pyridine-3-carboxylic acid-κ<i>N</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) monohydrate
Chen, Ting Ting; Shang, Yan Fang; Xi, Xia; Zhang, Yue Hua; Wang, Nan Ping; Acta Crystallographica Section E 67 (2011) m809–; doi:10.1107/S160053681101926X

data_2230542
_publ_section_title
;
 Aqua(pyridine-3-carboxylic
 acid-\k<i>N</i>)(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II)
 monohydrate
;
_journal_coeditor_code           YK2006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m809
_journal_paper_doi               10.1107/S160053681101926X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C7 H3 N O4) (C6 H5 N O2) (H2 O)], H2 O'
_chemical_formula_moiety         'C13 H10 Cu N2 O7, H2 O'
_chemical_formula_sum            'C13 H12 Cu N2 O8'
_chemical_formula_weight         387.79
_chemical_name_systematic
;
Aqua(pyridine-3-carboxylic acid-\k<i>N</i>)(pyridine-2,6-dicarboxylato-
\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) 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                107.471(3)
_cell_angle_beta                 92.822(3)
_cell_angle_gamma                101.547(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3241(12)
_cell_length_b                   9.5290(16)
_cell_length_c                   11.1895(18)
_cell_measurement_reflns_used    3246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.92
_cell_volume                     724.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2(Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3704
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0156P)^2^+0.00P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2036
_reflns_number_total             2544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yk2006.cif
_cod_data_source_block           I
_cod_database_code               2230542
_cod_database_fobs_code          2230542