Bis{1-<i>n</i>-hexyl-3-methyl-4-[1-(phenylimino)propyl]-1<i>H</i>-pyrazol-5-olato}copper(II): a new copper(II) complex with a chelating alkylpyrazolone-based enamine
Fredy R. Pérez; Julio Belmar; Claudio Jiménez; Yanko Moreno; Patricio Hermosilla; Ricardo Baggio; Acta Crystallographica Section C 61 (2005) m318–m320; doi:10.1107/S0108270105014538

data_2014868
_publ_section_title
;Bis{1-<i>n</i>-hexyl-3-methyl-4-[1-(phenylimino)propyl]-1<i>H</i>-pyrazol-5-olato}copper(II):
 a new copper(II) complex with a chelating alkylpyrazolone-based enamine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m318
_journal_page_last               m320
_journal_paper_doi               10.1107/S0108270105014538
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C19 H26 N3 O)2]'
_chemical_formula_moiety         'C38 H52 Cu N6 O2'
_chemical_formula_sum            'C38 H52 Cu N6 O2'
_chemical_formula_weight         688.40
_chemical_melting_point          396(2)
_chemical_name_systematic
Bis{1-(n-hexyl)-3-methyl-4-[1-(phenylimino)propyl]-2-pyrazol-5-olato}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           SHELXL97
_cell_angle_alpha                94.121(2)
_cell_angle_beta                 95.416(2)
_cell_angle_gamma                115.946(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0366(10)
_cell_length_b                   8.8767(11)
_cell_length_c                   14.3438(17)
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      3.62
_cell_volume                     908.67(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7009
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             367
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                2449
_reflns_number_total             3530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1229.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014868
_cod_database_fobs_code          2014868