(Pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')(pyridin-2-amine-κ<i>N</i>^1^)copper(II) and (pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')(pyrimidin-2-amine-κ<i>N</i>^1^)copper(II)
Perdih, Franc; Acta Crystallographica Section C 68 (2012) m64–m68; doi:10.1107/S0108270112004386

data_2018414
_publ_section_title
;
 (Pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')(pyridin-2-amine-\k<i>N</i>^1^)copper(II)
 and
 (pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')(pyrimidin-2-amine-\k<i>N</i>^1^)copper(II)
;
_journal_coeditor_code           KU3061
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m64
_journal_page_last               m68
_journal_paper_doi               10.1107/S0108270112004386
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C5 H7 O2)2 (C5 H6 N2)]'
_chemical_formula_moiety         'C15 H20 Cu N2 O4'
_chemical_formula_sum            'C15 H20 Cu N2 O4'
_chemical_formula_weight         355.87
_chemical_name_systematic
(Pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')(pyridin-2-amine-\k<i>N</i>^1^)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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.9440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.56860(10)
_cell_length_b                   8.2944(2)
_cell_length_c                   26.4250(7)
_cell_measurement_reflns_used    3433
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.41
_cell_volume                     1654.95(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 1999), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector
;
_diffrn_measurement_method       '\f scans + \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_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       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6316
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.7309
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.6509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                3238
_reflns_number_total             3572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3061.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018414
_cod_database_fobs_code          2018414