Bis{<i>N</i>-[2-(2-hydroxy-3-methoxybenzylamino)ethyl]-<i>N</i>'-(2-hydroxy-3-methoxybenzyl)ethane-1,2-diamine}nickel(II) dinitrate 1.25-hydrate
Xia, Hai-Tao; Liu, Yu-Fen; Wang, Da-Qi; Yang, Shu-Ping; Acta Crystallographica Section E 63 (2007) m2512–m2513; doi:10.1107/S160053680704353X

data_2215331
_publ_section_title
;Bis{<i>N</i>-[2-(2-hydroxy-3-methoxybenzylamino)ethyl]-<i>N</i>'-(2-hydroxy-3-methoxybenzyl)ethane-1,2-diamine}nickel(II)
 dinitrate 1.25-hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2512
_journal_page_last               m2513
_journal_paper_doi               10.1107/S160053680704353X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C20 H29 N3 O4)2] (N O3)2, 1.25H2 O'
_chemical_formula_moiety
'4(C40 H58 N6 Ni O8 -), 8(N O3 2+), 4(H2 O), H2 O'
_chemical_formula_sum            'C160 H242 N32 Ni4 O61'
_chemical_formula_weight         3824.70
_chemical_name_systematic
;Bis{N-[2-(2-hydroxy-3-methoxybenzylamino)ethyl]-N'-(2-hydroxy-3-methoxybenzyl)
ethane-1,2-diamine}nickel(II)
 dinitrate 1.25-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 130.370(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.710(3)
_cell_length_b                   9.5091(16)
_cell_length_c                   28.476(3)
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.192
_cell_measurement_theta_min      2.566
_cell_volume                     9017.5(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.1271
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22092
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7920
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                3683
_reflns_number_total             7920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2393.cif
_cod_data_source_block           I
_cod_original_cell_volume        9017.5(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215331
_cod_database_fobs_code          2215331