(3,5-Dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(4-oxidopent-3-en-2-one 2-hydroxybenzoylhydrazonato-κ^2^<i>N</i>,<i>O</i>)copper(II)
Du, Kang-Kai; Liu, Shi-Xiong; Acta Crystallographica Section E 63 (2007) m443–m444; doi:10.1107/S1600536807000372

data_2212390
_publ_section_title
;
 (3,5-Dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)(4-oxidopent-3-en-2-one
 2-hydroxybenzoylhydrazonato-\k^2^<i>N</i>,<i>O</i>)copper(II)
;
_journal_coeditor_code           WK2036
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m443
_journal_page_last               m444
_journal_paper_doi               10.1107/S1600536807000372
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H12 N2 O3) (C5 H8 N2)]'
_chemical_formula_moiety         'C17 H20 Cu N4 O3'
_chemical_formula_sum            'C17 H20 Cu N4 O3'
_chemical_formula_weight         391.91
_chemical_name_systematic
;
(3,5-Dimethyl-1H-pyrazole-\kN^2^)(4-oxidopent-3-en-2-one
2-hydroxybenzoylhydrazonato\k^2^N,O)copper(II)
;
_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                110.393(4)
_cell_angle_beta                 96.174(3)
_cell_angle_gamma                96.299(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0713(7)
_cell_length_b                   10.6660(11)
_cell_length_c                   10.9429(8)
_cell_measurement_reflns_used    3907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.57
_cell_volume                     866.87(14)
_computing_cell_refinement       TEXRAY
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  SHELXL97/2
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Weissenberg IP area-detector'
_diffrn_measurement_method       \w
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8035
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0330
_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^)+(0.047P)^2^+0.356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3549
_reflns_number_total             3907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2036.cif
_cod_data_source_block           I
_cod_original_cell_volume        866.87(13)
_cod_database_code               2212390
_cod_database_fobs_code          2212390