Two new oximate-bridged square-planar dinuclear nickel(II) complexes
Bera, Manindranath; Noll, Bruce C.; Acta Crystallographica Section C 63 (2007) m553–m556; doi:10.1107/S0108270107048937

data_2016366
_publ_section_title
;
 Two new oximate-bridged square-planar dinuclear nickel(II) complexes
;
_journal_coeditor_code           TR3024
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m553
_journal_page_last               m556
_journal_paper_doi               10.1107/S0108270107048937
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni2 (C8 H16 N3 O1)2] (Cl O4)2, C2 H3 N'
_chemical_formula_moiety         'C16 H32 N6 Ni2 O2 2+, 2(Cl O4 -), C2 H3 N'
_chemical_formula_sum            'C18 H35 Cl2 N7 Ni2 O10'
_chemical_formula_weight         697.85
_chemical_name_systematic
;
bis{\m-3-[2-(dimethylamino)ethylimino]butan-2-one oximato}dinickel(II)
bis(perchlorate) acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6220(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1320(3)
_cell_length_b                   12.2045(3)
_cell_length_c                   17.2959(5)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.4913
_cell_measurement_theta_min      2.5962
_cell_volume                     2770.89(12)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
'SAINT (Bruker, 2004) and XPREP (Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material
'XCIF (Sheldrick, 2001) and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-APEXII CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            290302
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.8055
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Blessing, 1995; Sheldrick, 2004)
;
_exptl_crystal_colour            'deep violet'
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         14483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+2.0073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                12536
_reflns_number_total             14483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tr3024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016366
_cod_database_fobs_code          2016366