Aqua-2κ<i>O</i>-μ-{<i>N</i>,<i>N</i>'-bis[2-(dimethylamino)ethyl]oxamidato(2–)}-1κ^2^<i>O</i>,<i>O</i>':2κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-bis(4,4'-dimethyl-2,2'-bipyridine-1κ^2^<i>N</i>,<i>N</i>')copper(II)nickel(II) bis(perchlorate) methanol hemisolvate
Sun, Wei; Li, Yan-Tuan; Wu, Zhi-Yong; Liu, Jin-Liang; Acta Crystallographica Section C 63 (2007) m462–m464; doi:10.1107/S0108270107042643

data_2016215
_publ_section_title
;Aqua-2\k<i>O</i>-\m-{<i>N</i>,<i>N</i>'-bis[2-(dimethylamino)ethyl]oxamidato(2--)}-1\k^2^<i>O</i>,<i>O</i>':2\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-bis(4,4'-dimethyl-2,2'-bipyridine-1\k^2^<i>N</i>,<i>N</i>')copper(II)nickel(II)
 bis(perchlorate) methanol hemisolvate
;
_journal_coeditor_code           SF3053
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m462
_journal_page_last               m464
_journal_paper_doi               10.1107/S0108270107042643
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu Ni (C10 H20 N4 O2) (C12 H8 N2)2 (H2 O)] (Cl O4)2 , 0.5C H4 O'
_chemical_formula_moiety         'C34 H38 Cu N8 Ni O3 , 2Cl O4 - , 0.5C H4 O'
_chemical_formula_sum            'C34.5 H40 Cl2 Cu N8 Ni O11.5'
_chemical_formula_weight         943.90
_chemical_name_systematic
;
Aqua-2\kO-\m-{N,N'-bis[2-(dimethylamino)ethyl]oxamidato(2-)}-
1\k^2^O,O':2\k^4^N,N',N'',N'''-bis(4,4'-dimethyl-2,2'-bipyridine-1\k^2^N,N')-
copper(II)nickel(II) bis(perchlorate) methanol hemisolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.347(4)
_cell_length_b                   14.852(3)
_cell_length_c                   25.087(5)
_cell_measurement_reflns_used    7366
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.33
_cell_volume                     7954(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40560
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.9092
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0503
_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^)+5.25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                4662
_reflns_number_total             7190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_formula_sum        'C34.50 H40 Cl2 Cu N8 Ni O11.50'
_cod_database_code               2016215
_cod_database_fobs_code          2016215