Solid state study of the copper(ii) complex of 2-hydroxyiminopropanoic acidElectronic supplementary information (ESI) available: bond lengths, bond angles and hydrogen bonds for K[CuHL2]�H2O; harmonic frequencies, IR and Raman intensities and potential energy distributions for hpa and K[CuHL2]�H2O. See http://www.rsc.org/suppdata/nj/b3/b307066m/
Malek, Kamilla; Vala, Martin; Swiatek-Kozlowska, Jolanta; Proniewicz, Leonard M.; New Journal of Chemistry 28 (2004) 477–; doi:10.1039/b307066m

data_7050145
_publ_section_title
;
 Solid state study of the copper(ii) complex of 2-hydroxyiminopropanoic
 acidElectronic supplementary information (ESI) available: bond
 lengths, bond angles and hydrogen bonds for K[CuHL2]&#xFFFD;H2O;
 harmonic frequencies, IR and Raman intensities and potential energy
 distributions for hpa and K[CuHL2]&#xFFFD;H2O. See
 http://www.rsc.org/suppdata/nj/b3/b307066m/
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              477
_journal_paper_doi               10.1039/b307066m
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C6 H9 Cu K N2 O7'
_chemical_formula_weight         323.79
_chemical_name_systematic
;
?
;
_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                99.737(2)
_cell_angle_beta                 92.727(2)
_cell_angle_gamma                109.999(2)
_cell_formula_units_Z            4
_cell_length_a                   8.6072(7)
_cell_length_b                   11.550(2)
_cell_length_c                   11.857(2)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1084.6(3)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6978
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                3562
_reflns_number_total             4738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307066m.txt
_cod_data_source_block           kam1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1084.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050145