[4-(Dimethylamino)pyridine-κ<i>N</i>]bis(pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')copper(II)
Lindoy, Leonard F.; McMurtrie, John C.; Schilter, David; Acta Crystallographica Section E 62 (2006) m1142–m1143; doi:10.1107/S1600536806014528

data_2209021
_publ_section_title
'[4-(Dimethylamino)pyridine-\k<i>N</i>]bis(pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')copper(II)'
_journal_coeditor_code           TK2030
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1142
_journal_page_last               m1143
_journal_paper_doi               10.1107/S1600536806014528
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C5 H7 O2)2 (C7 H10 N2)]'
_chemical_formula_moiety         'C17 H24 Cu N2 O4'
_chemical_formula_sum            'C17 H24 Cu N2 O4'
_chemical_formula_weight         383.92
_chemical_name_systematic
;
[4-(Dimethylamino)pyridine-\kN]bis(pentane-2,4-dionato-\k^2^O,O')copper(II)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3708(11)
_cell_length_b                   27.215(3)
_cell_length_c                   11.3000(11)
_cell_measurement_reflns_used    6762
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.7
_cell_volume                     3496.9(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and WinGX32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8108
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0.20
_diffrn_standards_number         163
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details 'Flack (1983), 968 Friedel pairs'
_refine_ls_abs_structure_Flack   0.042(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.026
_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^)+(0.0425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.063
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                2048
_reflns_number_total             2107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2030.cif
_cod_data_source_block           I
_cod_database_code               2209021
_cod_database_fobs_code          2209021