Bis{2-[tris(hydroxymethyl)methyliminomethyl]phenolato-<i>{κ</i>}^3^<i>N</i>,<i>O</i>,<i>O</i>'}nickel(II) methanol solvate
Qing-wei Wang; Xiu-mei Li; Xiu-yan Wang; Yue Zhang; Acta Crystallographica Section E 63 (2007) m2537–m2537; doi:10.1107/S160053680704384X

data_2215614
_publ_section_title
;Bis{2-[tris(hydroxymethyl)methyliminomethyl]phenolato-<i>{\k</i>}^3^<i>N</i>,<i>O</i>,<i>O</i>'}nickel(II)
 methanol solvate
;
_journal_coeditor_code           NG2321
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2537
_journal_page_last               m2537
_journal_paper_doi               10.1107/S160053680704384X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C11 H14 N O4)2], C H4 O'
_chemical_formula_moiety         'C22 H28 N2 Ni O8, C H4 O'
_chemical_formula_sum            'C23 H32 N2 Ni O9'
_chemical_formula_weight         539.22
_chemical_name_systematic
;
Bis{2-[tris(hydroxymethyl)methyliminomethyl]phenolato-\k3N,O,O'}nickel(II)
 methanol solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.1900(3)
_cell_length_b                   18.8378(5)
_cell_length_c                   22.4202(8)
_cell_measurement_reflns_used    15150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     4726.1(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) and MAXUS (Mackay <i>et al.</i>,  1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       CCD
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.1807
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8161
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                1833
_reflns_number_total             4329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2321.cif
_cod_data_source_block           I
_cod_database_code               2215614
_cod_database_fobs_code          2215614