Bis[2-(2,4-dioxopentan-3-ylidene-κ<i>O</i>)-1-(4-methoxyphenyl)hydrazinato-κ<i>N</i>^1^]copper(II)
Mac-Leod-Carey, Desmond A.; Bustos, Carlos; Schott, Eduardo; Alvarez-Thon, Luis; Fuentealba, Mauricio; Acta Crystallographica Section E 63 (2007) m670–m672; doi:10.1107/S1600536806053396

data_2212654
_publ_section_title
Bis[2-(2,4-dioxopentan-3-ylidene-\k<i>O</i>)-1-(4-methoxyphenyl)hydrazinato-\k<i>N</i>^1^]copper(II)
_journal_coeditor_code           OM2076
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m670
_journal_page_last               m672
_journal_paper_doi               10.1107/S1600536806053396
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H13 N2 O3)2]'
_chemical_formula_moiety         'C24 H26 Cu N4 O6'
_chemical_formula_sum            'C24 H26 Cu N4 O6'
_chemical_formula_weight         530.04
_chemical_name_systematic
;
Bis[2-(2,4-dioxopentan-3-ylidene-\kO)-1-(4-methoxyphenyl)hydrazinato-
\kN^1^]copper(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6125(17)
_cell_length_b                   7.5417(9)
_cell_length_c                   23.135(3)
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.31
_cell_volume                     2375.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
'PLATON (Spek, 2003) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16264
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SADABS (Sheldrick, 1996) in SAINT (Bruker, 2000)]'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0621P)^2^+0.589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                1979
_reflns_number_total             2743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2076.cif
_cod_data_source_block           I
_cod_database_code               2212654
_cod_database_fobs_code          2212654