Bis(4-ammonio-4-methylpentan-2-one-κ<i>O</i>)dioxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^-copper(II)
Ji, Zhiqin; Wei, Shaopeng; Wu, Wenjun; Acta Crystallographica Section E 65 (2009) m182–; doi:10.1107/S1600536808042396

data_2220847
_publ_section_title
Bis(4-ammonio-4-methylpentan-2-one-\k<i>O</i>)dioxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^-copper(II)
_journal_coeditor_code           JH2070
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m182
_journal_paper_doi               10.1107/S1600536808042396
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C2 O4)2 (C6 H14 N O)2]'
_chemical_formula_moiety         'C16 H28 Cu N2 O10'
_chemical_formula_sum            'C16 H28 Cu N2 O10'
_chemical_formula_weight         471.94
_chemical_name_systematic
;
Bis(4-ammonio-4-methylpentan-2-one-\k<i>O</i>)dioxalato-
\k^4^<i>O</i>^1^,<i>O</i>^2^)copper(II)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.639(3)
_cell_length_b                   7.9749(16)
_cell_length_c                   10.958(2)
_cell_measurement_reflns_used    2107
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.3
_cell_volume                     1094.9(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4513
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.8500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0374P)^2^+0.4743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                1247
_reflns_number_total             1394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2070.cif
_cod_data_source_block           I
_cod_original_cell_volume        1094.9(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2220847
_cod_database_fobs_code          2220847