Aqua(oxydiacetato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)copper(II)
Sieroń, Lesław; Acta Crystallographica Section E 63 (2007) m3087–m3087; doi:10.1107/S1600536807059144

data_2216586
_publ_section_title
Aqua(oxydiacetato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')(pyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)copper(II)
_journal_coeditor_code           IM2044
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3087
_journal_page_last               m3087
_journal_paper_doi               10.1107/S1600536807059144
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C4 H6 O5) (C6 H2 N2 O) (H2 O)]'
_chemical_formula_moiety         'C10 H12 Cu N2 O7'
_chemical_formula_sum            'C10 H12 Cu N2 O7'
_chemical_formula_weight         335.77
_chemical_name_systematic
;
Aqua(oxydiacetato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')(pyridine-2-carboxamide-
\k^2^<i>N</i>^1^,<i>O</i>)copper(II)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 104.333(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.73550(10)
_cell_length_b                   13.2772(2)
_cell_length_c                   12.4147(2)
_cell_measurement_reflns_used    7383
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.7
_cell_volume                     1235.37(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'SHELXTL and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0095
_diffrn_reflns_av_sigmaI/netI    0.0079
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13400
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0337P)^2^+0.5556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                2438
_reflns_number_total             2688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2044.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216586
_cod_database_fobs_code          2216586