Diacetonitrile-1κ<i>N</i>,3κ<i>N</i>-bis{μ-<i>trans</i>-<i>N</i>-[3-(dimethylamino)propyl]-<i>N</i>'-(2-hydroxyethyl)oxamidato(2–)}-1:2κ^5^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>',<i>N</i>'';2:3κ^5^O',<i>N</i>'':<i>N</i>,<i>N</i>',<i>O</i>-dithiocyanato-1κ<i>N</i>,3κ<i>N</i>-tricopper(II)
Liu, Jin-Liang; Yan, Cui-Wei; Li, Yan-Tuan; Wu, Zhi-Yong; Zhang, Wan-Ju; Acta Crystallographica Section C 64 (2008) m149–m152; doi:10.1107/S0108270108003296

data_2016531
_publ_section_title
Diacetonitrile-1\k<i>N</i>,3\k<i>N</i>-bis{\m-<i>trans</i>-<i>N</i>-[3-(dimethylamino)propyl]-<i>N</i>'-(2-hydroxyethyl)oxamidato(2--)}-1:2\k^5^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>',<i>N</i>'';2:3\k^5^O',<i>N</i>'':<i>N</i>,<i>N</i>',<i>O</i>-dithiocyanato-1\k<i>N</i>,3\k<i>N</i>-tricopper(II)
_journal_coeditor_code           AV3136
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m149
_journal_page_last               m152
_journal_paper_doi               10.1107/S0108270108003296
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu3 (C9 H17 N3 O3)2 (N C S)2 (C2 H3 N)2]'
_chemical_formula_moiety         'C24 H40 Cu3 N10 O6 S2'
_chemical_formula_sum            'C24 H40 Cu3 N10 O6 S2'
_chemical_formula_weight         819.45
_chemical_name_systematic
;
Diacetonitrile-1\kN,3\kN-bis{\m-trans-N-[3-(dimethylamino)propyl]-N'-
(2-hydroxyethyl)oxamidato(2-)}-1:2\k^5^N,N',O:O',N'';2:3\k^5^O',N'':N,N',O-
dithiocyanato-1\kN,3\kN-tricopper(II)
;
_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
_cell_angle_alpha                91.999(10)
_cell_angle_beta                 97.831(10)
_cell_angle_gamma                96.185(10)
_cell_formula_units_Z            1
_cell_length_a                   6.040(5)
_cell_length_b                   8.262(6)
_cell_length_c                   17.256(13)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.39
_cell_volume                     847.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4458
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.8537
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             421
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0826P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                1649
_reflns_number_total             2987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3136.cif
_cod_data_source_block           I
_cod_original_cell_volume        847.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016531
_cod_database_fobs_code          2016531