Bis[4-(1-iminoethyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-κ^2^<i>O</i>,<i>N</i>^4^]copper(II)
Zhu, Hualing; Wang, Zhan; Wei, Zhen; Bai, Yanan; Xv, Xiaoping; Acta Crystallographica Section E 67 (2011) m1208–; doi:10.1107/S1600536811030753

data_2231666
_publ_section_title
;
 Bis[4-(1-iminoethyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-\k^2^<i>O</i>,<i>N</i>^4^]copper(II)
;
_journal_coeditor_code           PV2436
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1208
_journal_paper_doi               10.1107/S1600536811030753
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C12 H12 N3 O)2]'
_chemical_formula_moiety         'C24 H24 Cu N6 O2'
_chemical_formula_sum            'C24 H24 Cu N6 O2'
_chemical_formula_weight         492.03
_chemical_name_systematic
;
Bis[4-(1-iminoethyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato-
\k^2^<i>O</i>,<i>N</i>^4^]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.701(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.391(6)
_cell_length_b                   9.010(8)
_cell_length_c                   18.772(17)
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     1068.5(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8871
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.9016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2008)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0430P)^2^+2.9195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                1636
_reflns_number_total             1888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2436.cif
_cod_data_source_block           I
_cod_original_cell_volume        1068.5(16)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2231666
_cod_database_fobs_code          2231666