Aqua(oxydiacetato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')(pyridine-3-carboxamide-κ<i>N</i>^1^)copper(II) sesquihydrate
Perec, Mireille; Baggio, Ricardo; Acta Crystallographica Section C 66 (2010) m339–m342; doi:10.1107/S0108270110040989

data_2017828
_publ_section_title
;
 Aqua(oxydiacetato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')(pyridine-3-carboxamide-\k<i>N</i>^1^)copper(II)
 sesquihydrate
;
_journal_coeditor_code           GD3364
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m339
_journal_page_last               m342
_journal_paper_doi               10.1107/S0108270110040989
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C4 H4 O5) (C6 H6 N2 O) (H2 O)] , 1.5H2 O'
_chemical_formula_moiety         '2(C10 H12 Cu N2 O7), 3(H2 O)'
_chemical_formula_sum            'C20 H30 Cu2 N4 O17'
_chemical_formula_weight         725.58
_chemical_name_systematic
;
Aqua(oxydiacetato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')(pyridine-3-carboxamide-
\kN)copper(II) 1.5 hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.349(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1545(2)
_cell_length_b                   11.0251(3)
_cell_length_c                   18.1342(5)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      4.12
_cell_volume                     1415.25(7)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Oxford Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6237
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction (2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.721
_refine_ls_extinction_coef       0.0237(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0583P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2408
_reflns_number_total             3194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3364.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017828
_cod_database_fobs_code          2017828