[<i>N</i>,<i>N</i>'-Bis(6-methoxysalicylidene)-1,3-diaminopropane]nickel(II)
Habibi, Mohammad Hossein; Mokhtari, Reza; Harrington, Ross W.; Clegg, William; Acta Crystallographica Section E 63 (2007) m2304–m2304; doi:10.1107/S1600536807038482

data_2214986
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(6-methoxysalicylidene)-1,3-diaminopropane]nickel(II)
;
_journal_coeditor_code           BI2225
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2304
_journal_page_last               m2304
_journal_paper_doi               10.1107/S1600536807038482
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C19 H20 N2 O4)]'
_chemical_formula_moiety         'C19 H20 N2 Ni O4'
_chemical_formula_sum            'C19 H20 N2 Ni O4'
_chemical_formula_weight         399.08
_chemical_name_common
;
[<i>N</i>,<i>N</i>'-Bis(6-methoxysalicylidene)-1,3-diaminopropane]nickel(II)
;
_chemical_name_systematic
;
{3,3'-dimethoxy-2,2'-[propane-1,3-
diylbis(nitrilomethylidyne)]diphenolato}nickel(II)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.677(2)
_cell_length_b                   12.7319(18)
_cell_length_c                   9.8561(14)
_cell_measurement_reflns_used    7044
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.20
_cell_volume                     1716.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13065
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.526
_refine_ls_abs_structure_details 'Flack (1983), with 1870 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2005)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4083
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.6306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                3384
_reflns_number_total             4083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2225.cif
_cod_data_source_block           I
_cod_database_code               2214986
_cod_database_fobs_code          2214986