Bis{2-[3-(dimethylamino)propyliminomethyl]-6-methoxyphenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>^1^}nickel(II)
Guo, Hang-Ming; Lin, Hong; Acta Crystallographica Section E 64 (2008) m1009–; doi:10.1107/S1600536808020497

data_2218856
_publ_section_title
Bis{2-[3-(dimethylamino)propyliminomethyl]-6-methoxyphenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>^1^}nickel(II)
_journal_coeditor_code           AT2571
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1009
_journal_paper_doi               10.1107/S1600536808020497
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C13 H19 N2 O2)2]'
_chemical_formula_sum            'C26 H38 N4 Ni O4'
_chemical_formula_weight         529.31
_chemical_name_systematic
;
Bis{2-[3-(dimethylamino)propyliminomethyl]-6-methoxyphenolato-\
\k^3^N,N',O^1^}nickel(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.36(3)
_cell_angle_beta                 73.98(3)
_cell_angle_gamma                73.73(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4758(15)
_cell_length_b                   8.5571(17)
_cell_length_c                   10.995(2)
_cell_measurement_reflns_used    10453
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.94
_cell_volume                     643.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10449
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0466P)^2^+0.1331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2727
_reflns_number_total             2937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2571.cif
_cod_data_source_block           I
_cod_original_cell_volume        643.0(2)
_cod_database_code               2218856
_cod_database_fobs_code          2218856