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_2016367
_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 (C13 H18 N3 O1)2] (Cl O4)2'
_chemical_formula_moiety         'C26 H36 N6 Ni2 O2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C26 H36 Cl2 N6 Ni2 O10'
_chemical_formula_weight         780.93
_chemical_name_systematic
;bis{\m-3-[2-(dimethylamino)ethylimino]-1-phenylpropan-2-one
 oximato}dinickel(II)
bis(perchlorate)
;
_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                 93.745(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5432(5)
_cell_length_b                   8.9714(4)
_cell_length_c                   13.7277(5)
_cell_measurement_reflns_used    8729
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.8820
_cell_measurement_theta_min      2.9741
_cell_volume                     1541.48(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8-APEXII CCD diffratometer'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            124421
_diffrn_reflns_theta_full        47.26
_diffrn_reflns_theta_max         47.26
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Blessing, 1995; Sheldrick, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         14182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.3420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                12434
_reflns_number_total             14182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tr3024.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016367
_cod_database_fobs_code          2016367