Bis{2-[(2-hydroxy-2-methylpropyl)iminomethyl]-4-nitrophenolato}nickel(II) dimethylformamide monosolvate
Ayikoé, Kouassi; Gultneh, Yilma; Butcher, Ray J.; Acta Crystallographica Section E 67 (2011) m1211–; doi:10.1107/S1600536811031229

data_2231574
_publ_section_title
;
 Bis{2-[(2-hydroxy-2-methylpropyl)iminomethyl]-4-nitrophenolato}nickel(II)
 dimethylformamide monosolvate
;
_journal_coeditor_code           JJ2096
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1211
_journal_paper_doi               10.1107/S1600536811031229
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C11 H13 N2 O4)2], C3 H7 N O'
_chemical_formula_moiety         'C22 H26 N4 Ni O8, C3 H7 N O'
_chemical_formula_sum            'C25 H33 N5 Ni O9'
_chemical_formula_weight         606.27
_chemical_name_systematic
;
Bis{2-[(2-hydroxy-2-methylpropyl)iminomethyl]-4-nitrophenolato}nickel(II)
dimethylformamide monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.1120(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.42279(16)
_cell_length_b                   11.42936(18)
_cell_length_c                   21.4903(3)
_cell_measurement_reflns_used    6836
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.2726
_cell_measurement_theta_min      4.3903
_cell_volume                     2770.26(7)
_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      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13929
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.48
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0549
_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^)+(0.1160P)^2^+0.4736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                4514
_reflns_number_total             5826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2096.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231574
_cod_database_fobs_code          2231574