Aqua(6-methoxy-2-{[3-(3-methoxy-2-oxidobenzylamino)propylamino]methyl}phenolato)ethanolnickel(II) nitrate
Xia, H.-T.; Liu, Y.-F.; Wang, D.-Q.; Yang, S.-P.; Acta Crystallographica Section E 63 (2007) m1162–m1164; doi:10.1107/S1600536807012627

data_2212986
_publ_section_title
;Aqua(6-methoxy-2-{[3-(3-methoxy-2-oxidobenzylamino)propylamino]methyl}phenolato)ethanolnickel(II)
 nitrate
;
_journal_coeditor_code           SA2030
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1162
_journal_page_last               m1164
_journal_paper_doi               10.1107/S1600536807012627
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C19 H25 N2 O4) (C2 H6 O) (H2 O)] N O3'
_chemical_formula_moiety         'C21 H33 N2 Ni O6 +, N O3 -'
_chemical_formula_sum            'C21 H33 N3 Ni O9'
_chemical_formula_weight         530.21
_chemical_name_systematic
;
Aqua(6-methoxy-2-{[3-(3-methoxy-2-
oxidobenzylamino)propylamino]methyl}phenolato)ethanolnickel(II) nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.776(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.030(4)
_cell_length_b                   14.458(4)
_cell_length_c                   13.484(4)
_cell_measurement_reflns_used    3041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.417
_cell_measurement_theta_min      2.411
_cell_volume                     2495.4(13)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12688
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4387
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0457
_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^)+(0.061P)^2^+0.2037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                2896
_reflns_number_total             4387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2030.cif
_cod_data_source_block           I
_cod_original_cell_volume        2495.5(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212986
_cod_database_fobs_code          2212986