(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_2018415
_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 (C4 H5 N3)]'
_chemical_formula_moiety         'C14 H19 Cu N3 O4'
_chemical_formula_sum            'C14 H19 Cu N3 O4'
_chemical_formula_weight         356.86
_chemical_name_systematic
(pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')(pyrimidin-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                 93.0810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5686(3)
_cell_length_b                   8.3504(3)
_cell_length_c                   25.6871(10)
_cell_measurement_reflns_used    3870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.41
_cell_volume                     1621.10(11)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0212
_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       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6985
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.5201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0371P)^2^+0.8686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                3131
_reflns_number_total             3658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3061.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018415
_cod_database_fobs_code          2018415