Aqua[2-(5-ethyl-2-pyridyl-κ<i>N</i>)-4-isopropyl-4-methyl-5-oxo-4,5-dihydroxyimidazol-1-ido-κ<i>N</i>^1^](5-methyl-1<i>H</i>-pyrazole-3-carboxylato-κ^2^<i>N</i>^2^,<i>O</i>)copper(II) 1.33-hydrate
Zhuang, Ji-Chang; Hu, Fei-Long; Huang, Zhong-Jing; Zhuang, Yue; Zhang, Feng; Acta Crystallographica Section E 66 (2010) m79–; doi:10.1107/S1600536809053768

data_2224676
_publ_section_title
;Aqua[2-(5-ethyl-2-pyridyl-\k<i>N</i>)-4-isopropyl-4-methyl-5-oxo-4,5-dihydroxyimidazol-1-ido-\k<i>N</i>^1^](5-methyl-1<i>H</i>-pyrazole-3-carboxylato-\k^2^<i>N</i>^2^,<i>O</i>)copper(II)
 1.33-hydrate
;
_journal_coeditor_code           HY2262
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m79
_journal_paper_doi               10.1107/S1600536809053768
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C5 H5 N2 O2) (C14 H18 N3 O) (H2 O)], 1.33H2 O'
_chemical_formula_moiety         'C19 H25 Cu N5 O4, 1.33(H2 O)'
_chemical_formula_sum            'C19 H27.67 Cu N5 O5.33'
_chemical_formula_weight         475.01
_chemical_name_systematic
;Aqua[2-(5-ethyl-2-pyridyl-\k<i>N</i>)-4-isopropyl-4-methyl-5-oxo-4,5-
dihydroxyimidazol-1-ido-\k<i>N</i>^1^](5-methyl-1<i>H</i>-pyrazole-3-
carboxylato-\k^2^<i>N</i>^2^,<i>O</i>)copper(II) 1.33-hydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.7859(3)
_cell_length_b                   26.7859(3)
_cell_length_c                   16.6531(5)
_cell_measurement_reflns_used    6164
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.10
_cell_measurement_theta_min      2.60
_cell_volume                     10347.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19606
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.7234
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4470
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0901P)^2^+5.4824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                3406
_reflns_number_total             5619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2262.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 'Trigonal' changed to 'trigonal'
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_original_sg_symbol_H-M      'R -3'
_cod_database_code               2224676
_cod_database_fobs_code          2224676