[2-Formyl-4-methyl-6-({2-[2-(4-nitrobenzylamino)ethylamino]ethylimino}methyl)phenolato]nickel(II) perchlorate
Wang, Yang; Mao, Jia-Wei; Song, Hui-Ting; Zhou, Hong; Acta Crystallographica Section E 68 (2012) m766–; doi:10.1107/S1600536812021058

data_2235125
_publ_section_title
;
 [2-Formyl-4-methyl-6-({2-[2-(4-nitrobenzylamino)ethylamino]ethylimino}methyl)phenolato]nickel(II)
 perchlorate
;
_journal_coeditor_code           KP2412
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m766
_journal_paper_doi               10.1107/S1600536812021058
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C20 H23 N4 O4)] Cl O4'
_chemical_formula_moiety         'C20 H23 N4 Ni O4 +, Cl O4 -'
_chemical_formula_sum            'C20 H23 Cl N4 Ni O8'
_chemical_formula_weight         541.58
_chemical_name_systematic
;
[2-Formyl-4-methyl-6-({2-[2-(4-
nitrobenzylamino)ethylamino]ethylimino}methyl)phenolato]nickel(II)
perchlorate
;
_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                97.897(2)
_cell_angle_beta                 109.415(3)
_cell_angle_gamma                107.453(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5240(14)
_cell_length_b                   9.6423(14)
_cell_length_c                   14.024(2)
_cell_measurement_reflns_used    3108
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.33
_cell_volume                     1117.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6276
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.7860
_exptl_absorpt_correction_T_min  0.7389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0689P)^2^+0.0812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                3004
_reflns_number_total             4314
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2412.cif
_cod_data_source_block           I
_cod_original_cell_volume        1117.7(3)
_cod_database_code               2235125
_cod_database_fobs_code          2235125