Bis{(<i>E</i>)-3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropan-1-aminium} bis[μ-(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2-(hydroxyimino)propanamido(2{-})]bis{[(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2-(hydroxyimino)propanamide]copper(II)} bis((<i>E</i>)-{3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropyl}carbamate) acetonitrile disolvate
Buvailo, Andrii I.; Pavlishchuk, Anna V.; Penkova, Larysa V.; Kotova, Natalia V.; Haukka, Matti; Acta Crystallographica Section E 68 (2012) m1480–m1481; doi:10.1107/S160053681204620X

data_2236873
_publ_section_title
;
 Bis{(<i>E</i>)-3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropan-1-aminium}
 bis[\m-(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2-(hydroxyimino)propanamido(2{-})]bis{[(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2-(hydroxyimino)propanamide]copper(II)}
 bis((<i>E</i>)-{3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropyl}carbamate)
 acetonitrile disolvate
;
_journal_coeditor_code           GG2096
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1480
_journal_page_last               m1481
_journal_paper_doi               10.1107/S160053681204620X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
;
(C8 H18 N3 O2)2 [Cu2 (C8 H15 N3 O2)2 (C8 H17 N3 O2)2]
(C9 H16 N3 O4)2, 2C2 H3 N
;
_chemical_formula_moiety
'C32 H64 Cu2 N12 O8, 2(C8 H18 N3 O2 +), 2(C9 H16 N3 O4 -), 2(C2 H3 N)'
_chemical_formula_sum            'C70 H138 Cu2 N26 O20'
_chemical_formula_weight         1791.14
_chemical_name_systematic
;
Bis{(<i>E</i>)-3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropan-1-aminium}
bis[\m-(<i>E</i>)-<i>N</i>-(3-amino-2,2-dimethylpropyl)-2-
(hydroxyimino)propanamido(2-)]bis{[(<i>E</i>)-<i>N</i>-(3-amino-
2,2-dimethylpropyl)-2-(hydroxyimino)propanamide]copper(II)}
bis((<i>E</i>)-{3-[2-(hydroxyimino)propanamido]-2,2-dimethylpropyl}carbamate)
acetonitrile disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.8750(10)
_cell_angle_beta                 98.461(2)
_cell_angle_gamma                92.718(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3077(3)
_cell_length_b                   12.9458(6)
_cell_length_c                   19.8381(6)
_cell_measurement_reflns_used    23086
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.91
_cell_volume                     2239.35(14)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32405
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.9107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+1.4972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                7089
_reflns_number_total             9811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2096.cif
_cod_data_source_block           I
_cod_original_cell_volume        2239.34(14)
_cod_database_code               2236873
_cod_database_fobs_code          2236873