Aqua[<i>N</i>-(6-carboxylato-κ<i>O</i>-pyridine-2-carbonyl-κ<i>N</i>)-<small>L</small>-histidinato-κ^2^<i>N</i>,<i>N</i>']copper(II)
Kato, Takayuki; Sugimoto, Kunihisa; Yamasaki, Mikio; Acta Crystallographica Section C 57 (2001) 1256–1258; doi:10.1107/S0108270101012331

data_2012335
_publ_section_title
Aqua[<i>N</i>-(6-carboxylato-\k<i>O</i>-pyridine-2-carbonyl-\k<i>N</i>)-<small>L</small>-histidinato-\k^2^<i>N</i>,<i>N</i>']copper(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1256
_journal_page_last               1258
_journal_paper_doi               10.1107/S0108270101012331
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu H2 O (C13 H10 N4 O5)]'
_chemical_formula_moiety         'C13 H12 Cu N4 O6'
_chemical_formula_sum            'C13 H12 Cu N4 O6'
_chemical_formula_weight         383.81
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.2801(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9830(10)
_cell_length_b                   6.5095(4)
_cell_length_c                   29.0680(10)
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2955.1(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR97 (Altomare, 1998)'
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full .960
_diffrn_measured_fraction_theta_max .960
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .076
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21831
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  .859
_exptl_absorpt_correction_T_min  .731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .90
_refine_diff_density_min         -1.03
_refine_ls_abs_structure_details '5197 Friedel pairs (Flack, 1983)'
_refine_ls_abs_structure_Flack   .015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     902
_refine_ls_number_reflns         12299
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .074
_reflns_number_gt                11052
_reflns_number_total             12299
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            oa1117.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2955.0(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012335
_cod_database_fobs_code          2012335