Aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(pyridine-2,6-dicarboxylate <i>N</i>-oxide-κ^2^<i>O</i>^1^,<i>O</i>^2^)copper(II) trihydrate
Zhang, Xin-Yan; Acta Crystallographica Section E 63 (2007) m1690–; doi:10.1107/S160053680702315X

data_2213845
_publ_section_title
;
 Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(pyridine-2,6-dicarboxylate
 <i>N</i>-oxide-\k^2^<i>O</i>^1^,<i>O</i>^2^)copper(II) trihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1690
_journal_paper_doi               10.1107/S160053680702315X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C7 H3 N O5) (C10 H8 N2) (H2 O)] , 3H2 O'
_chemical_formula_moiety         'C17 H19 Cu N3 O9'
_chemical_formula_sum            'C17 H19 Cu N3 O9'
_chemical_formula_weight         472.89
_chemical_name_systematic
;
Aqua[(pyridine-2,6-dicarboxylato-N-oxide-\k^2^O^1^,O^2^)
(2,2'-bipyridine-\k^2^N,N')]copper(II) trihydrate
;
_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                86.136(2)
_cell_angle_beta                 81.584(2)
_cell_angle_gamma                86.151(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8293(2)
_cell_length_b                   11.8827(4)
_cell_length_c                   12.5673(4)
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.64
_cell_volume                     1004.87(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13440
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0811P)^2^+0.7343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3133
_reflns_number_total             3953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2059.cif
_cod_data_source_block           I
_cod_database_code               2213845
_cod_database_fobs_code          2213845