{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}nickel(II) dimethylformamide monosolvate
Ayikoé, Kouassi; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 67 (2011) m328–; doi:10.1107/S1600536811004818

data_2229525
_publ_section_title
;
 {6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}nickel(II)
 dimethylformamide monosolvate
;
_journal_coeditor_code           TK2717
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m328
_journal_paper_doi               10.1107/S1600536811004818
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C18 H18 N2 O4)], C3 H7 N O'
_chemical_formula_moiety         'C18 H18 N2 Ni O4, C3 H7 N O'
_chemical_formula_sum            'C21 H25 N3 Ni O5'
_chemical_formula_weight         458.15
_chemical_name_systematic
;
{6,6'-Dimethoxy-2,2'-[ethane-1,2-
diylbis(nitrilomethanylylidene)]diphenolato}nickel(II) dimethylformamide
monosolvate
;
_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                 91.676(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.86010(10)
_cell_length_b                   15.3432(3)
_cell_length_c                   18.9065(4)
_cell_measurement_reflns_used    5823
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.8456
_cell_measurement_theta_min      5.4847
_cell_volume                     1989.17(6)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Mo) detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7909
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         5.50
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+2.5615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3513
_reflns_number_total             3911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2717.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229525
_cod_database_fobs_code          2229525