Bis[2-(benzylamino)pyridine-κ<i>N</i>](2-formyl-6-methoxyphenolato-κ^2^<i>O</i>^1^,<i>O</i>^6^)(nitrato-κ^2^<i>O</i>,<i>O</i>')nickel(II)
Butcher, Ray J.; Gultneh, Yilma; Ayikoé, Kouassi; Acta Crystallographica Section E 65 (2009) m1193–m1194; doi:10.1107/S1600536809035570

data_2223487
_publ_section_title
Bis[2-(benzylamino)pyridine-\k<i>N</i>](2-formyl-6-methoxyphenolato-\k^2^<i>O</i>^1^,<i>O</i>^6^)(nitrato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
_journal_coeditor_code           NC2156
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1193
_journal_page_last               m1194
_journal_paper_doi               10.1107/S1600536809035570
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C8 H7 O3) (N O3) (C12 H12 N2)2]'
_chemical_formula_moiety         'C32 H31 N5 Ni O6'
_chemical_formula_sum            'C32 H31 N5 Ni O6'
_chemical_formula_weight         640.33
_chemical_name_systematic
;
Bis[2-(benzylamino)pyridine-\k<i>N</i>](2-formyl-6-methoxyphenolato-
\k^2^<i>O</i>^1^,<i>O</i>^6^)(nitrato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.5831(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3522(2)
_cell_length_b                   16.7539(3)
_cell_length_c                   16.8132(3)
_cell_measurement_reflns_used    10239
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.6958
_cell_measurement_theta_min      4.6368
_cell_volume                     2902.24(9)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur with a Ruby (Gemini Mo) detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.73
_diffrn_reflns_theta_min         4.65
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         9636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                6913
_reflns_number_total             9636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2156.cif
_cod_data_source_block           I
_cod_original_cell_volume        2902.25(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223487
_cod_database_fobs_code          2223487