Bis(6-methoxy-2-{[tris(hydroxymethyl)methyl-κ<i>O</i>]iminomethyl}phenolato-κ^2^<i>N</i>,<i>O</i>^1^)nickel(II) dihydrate
Zhou, Tian; Zhou, Ru-Jin; An, Zhe; Acta Crystallographica Section E 65 (2009) m779–; doi:10.1107/S1600536809022028

data_2222237
_publ_section_title
;Bis(6-methoxy-2-{[tris(hydroxymethyl)methyl-\k<i>O</i>]iminomethyl}phenolato-\k^2^<i>N</i>,<i>O</i>^1^)nickel(II)
 dihydrate
;
_journal_coeditor_code           BI2378
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m779
_journal_paper_doi               10.1107/S1600536809022028
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C12 H16 N1 O5)2], 2H2 O'
_chemical_formula_moiety         'C24 H32 N2 Ni O10, 2(H2 O)'
_chemical_formula_sum            'C24 H36 N2 Ni O12'
_chemical_formula_weight         603.26
_chemical_name_systematic
;
Bis(6-methoxy-2-{[tris(hydroxymethyl)methyl-
\k<i>O</i>]iminomethyl}phenolato-\k^2^<i>N</i>,<i>O</i>^1^)nickel(II)
dihydrate
;
_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                 97.5010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0142(10)
_cell_length_b                   10.9876(10)
_cell_length_c                   20.324(2)
_cell_measurement_reflns_used    4933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.02
_cell_volume                     2660.0(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13321
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4933
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.069P)^2^+2.387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                4436
_reflns_number_total             4933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2378.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222237
_cod_database_fobs_code          2222237