{3,3',5,5'-Tetramethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}nickel(II)
Assey, Gervas E.; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 66 (2010) m620–; doi:10.1107/S1600536810016041

data_2226057
_publ_section_title
;
 {3,3',5,5'-Tetramethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}nickel(II)
;
_journal_coeditor_code           BT5260
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m620
_journal_paper_doi               10.1107/S1600536810016041
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C20 H22 N2 O6)]'
_chemical_formula_moiety         'C20 H22 N2 Ni O6'
_chemical_formula_sum            'C20 H22 N2 Ni O6'
_chemical_formula_weight         445.11
_chemical_name_systematic
;
{3,3',5,5'-Tetramethoxy-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}nickel(II)
;
_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                 91.9153(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.41599(12)
_cell_length_b                   15.6945(2)
_cell_length_c                   15.7203(2)
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.9821
_cell_measurement_theta_min      5.6025
_cell_volume                     1828.67(4)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2007)
;
_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      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6746
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.17
_diffrn_reflns_theta_min         5.63
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0641P)^2^+1.0294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                3370
_reflns_number_total             3603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5260.cif
_cod_data_source_block           I
_cod_original_cell_volume        1828.67(5)
_cod_database_code               2226057
_cod_database_fobs_code          2226057