Diaquabis(2-hydroxyiminopropionato-κ^2^<i>N</i>,<i>O</i>)copper(II)
Kirillova, Marina V.; Haukka, Matti; Kirillov, Alexander M.; Silva, José A. L.; Fraústo da Silva, João J. R.; Pombeiro, Armando J. L.; Acta Crystallographica Section E 63 (2007) m1670–m1671; doi:10.1107/S160053680702226X

data_2213959
_publ_section_title
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 Diaquabis(2-hydroxyiminopropionato-\k^2^<i>N</i>,<i>O</i>)copper(II)
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_journal_coeditor_code           SI2012
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1670
_journal_page_last               m1671
_journal_paper_doi               10.1107/S160053680702226X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C3 H4 N O3)2 (H2 O)2]'
_chemical_formula_moiety         'C6 H12 Cu N2 O8'
_chemical_formula_sum            'C6 H12 Cu N2 O8'
_chemical_formula_weight         303.72
_chemical_name_systematic
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Diaquabis(2-hydroxyiminopropionato-\k^2^N,O)copper(II)
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_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                87.413(4)
_cell_angle_beta                 88.565(5)
_cell_angle_gamma                74.939(5)
_cell_formula_units_Z            1
_cell_length_a                   4.8204(3)
_cell_length_b                   6.5447(4)
_cell_length_c                   8.7092(6)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.91
_cell_volume                     265.02(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker, 2004 or Nonius, 1998?)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2320
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2001)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             155
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0274P)^2^+0.2627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                1170
_reflns_number_total             1207
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2012.cif
_cod_data_source_block           I
_cod_depositor_comments
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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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2213959
_cod_database_fobs_code          2213959