Aqua(malonato-κ^2^<i>O,O</i>')(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)copper(II) monohydrate
Sieroń, Lesław; Acta Crystallographica Section E 60 (2004) m297–m299; doi:10.1107/S1600536804002727

data_2203300
_publ_section_title
;Aqua(malonato-\k^2^<i>O,O</i>')(pyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)copper(II)
 monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m297
_journal_page_last               m299
_journal_paper_doi               10.1107/S1600536804002727
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C3 H2 O4) (C6 H6 N2 O) (H2 O)], H2 O'
_chemical_formula_moiety         'C9 H10 Cu N2 O6, H2 O'
_chemical_formula_sum            'C9 H12 Cu N2 O7'
_chemical_formula_weight         323.76
_chemical_name_systematic
;
Aqua(malonato-\k^2^O,O')(pyridine-2-carboxamide-\k^2^N^1^,O)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
_cell_angle_alpha                68.540(7)
_cell_angle_beta                 81.355(5)
_cell_angle_gamma                63.933(7)
_cell_formula_units_Z            2
_cell_length_a                   8.0566(5)
_cell_length_b                   8.7694(7)
_cell_length_c                   10.4093(7)
_cell_measurement_reflns_used    4631
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.1
_cell_volume                     614.78(9)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003'
_computing_molecular_graphics    'SHELXTL/PC XP (Sheldrick, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kuma KM-4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'CX-Mo12x0.4-S Seifert Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4723
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; Stoe & Cie, 1999)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0281P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                2131
_reflns_number_total             2828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6017.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2203300
_cod_database_fobs_code          2203300