Aqua[1-(4-carboxyphenyl)-1<i>H</i>-imidazole-κ<i>N</i>^3^](pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) monohydrate
Kong, Fanzhen; Yu, Zhangyu; Acta Crystallographica Section E 67 (2011) m783–; doi:10.1107/S1600536811015522

data_2230356
_publ_section_title
;
 Aqua[1-(4-carboxyphenyl)-1<i>H</i>-imidazole-\k<i>N</i>^3^](pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II)
 monohydrate
;
_journal_coeditor_code           HY2420
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m783
_journal_paper_doi               10.1107/S1600536811015522
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C7 H3 N O4) (C10 H8 N2 O2) (H2 O)], H2 O'
_chemical_formula_moiety         'C17 H13 Cu N3 O7, H2 O'
_chemical_formula_sum            'C17 H15 Cu N3 O8'
_chemical_formula_weight         452.87
_chemical_name_systematic
;
Aqua[1-(4-carboxyphenyl)-1<i>H</i>-imidazole-\k<i>N</i>^3^](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                84.353(16)
_cell_angle_beta                 85.789(13)
_cell_angle_gamma                80.736(14)
_cell_formula_units_Z            2
_cell_length_a                   8.1638(5)
_cell_length_b                   8.2081(5)
_cell_length_c                   13.1265(18)
_cell_measurement_reflns_used    6749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.85
_cell_volume                     862.43(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX 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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6749
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.8263
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.3648
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3920
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0513P)^2^+0.3344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3485
_reflns_number_total             3920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2420.cif
_cod_data_source_block           I
_cod_database_code               2230356
_cod_database_fobs_code          2230356