{6,6'-Diethoxy-2,2'-[ethylenebis(nitrilomethylidyne)]diphenolato}nickel(II) monohydrate
Xie, Hai; Acta Crystallographica Section E 64 (2008) m1638–; doi:10.1107/S1600536808039822

data_2220139
_publ_section_title
;
 {6,6'-Diethoxy-2,2'-[ethylenebis(nitrilomethylidyne)]diphenolato}nickel(II)
 monohydrate
;
_journal_coeditor_code           CV2487
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1638
_journal_paper_doi               10.1107/S1600536808039822
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C20 H22 N2 O4)], H2 O'
_chemical_formula_moiety         'C20 H22 N2 Ni O4, H2 O'
_chemical_formula_sum            'C20 H24 N2 Ni O5'
_chemical_formula_weight         431.12
_chemical_name_systematic
;
{6,6'-Diethoxy-2,2'-[ethylenebis(nitrilomethylidyne)]diphenolato}nickel(II)
monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   12.8401(8)
_cell_length_b                   19.6133(12)
_cell_length_c                   7.5853(5)
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.527
_cell_measurement_theta_min      3.173
_cell_volume                     1910.3(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8741
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.8584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0307P)^2^+0.9816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                1381
_reflns_number_total             1676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2487.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2n_2ab
_cod_database_code               2220139
_cod_database_fobs_code          2220139