Diaqua{2,2'-dimethoxy-6,6'-[(1<i>E</i>,1'<i>E</i>)-propane-1,3-diylbis(azanylylidene)bis(methanylylidene)]diphenolato}nickel(II)
Datta, Amitabha; Machura, Barbara; Huang, Jui-Hsien; Sheu, Shiann-Cherng; Acta Crystallographica Section E 69 (2013) m399–; doi:10.1107/S1600536813016188

data_2238280
_publ_section_title
;
 Diaqua{2,2'-dimethoxy-6,6'-[(1<i>E</i>,1'<i>E</i>)-propane-1,3-diylbis(azanylylidene)bis(methanylylidene)]diphenolato}nickel(II)
;
_journal_coeditor_code           WM2747
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m399
_journal_paper_doi               10.1107/S1600536813016188
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C19 H20 N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C19 H24 N2 Ni O6'
_chemical_formula_sum            'C19 H24 N2 Ni O6'
_chemical_formula_weight         435.11
_chemical_name_systematic
Diaqua{2,2'-dimethoxy-6,6'-[(1<i>E</i>,1'<i>E</i>)-propane-1,3-diylbis(azanylylidene)bis(methanylylidene)]diphenolato}nickel(II)
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   7.4920(2)
_cell_length_b                   22.1442(6)
_cell_length_c                   11.6045(3)
_cell_measurement_reflns_used    8168
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      3.36
_cell_volume                     1925.24(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20064
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1745
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0386P)^2^+0.9660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                1578
_reflns_number_total             1745
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2747.cif
_cod_data_source_block           I
_cod_database_code               2238280
_cod_database_fobs_code          2238280