[<i>N</i>,<i>N</i>'-(1,2-Diphenylethane-1,2-diyl)bis(pyridine-2-carboxamidato)]nickel(II) diethyl ether hemisolvate
Yang, Li; Deng, Dong-Yan; Li, Mei; Zhou, Xiang-Ge; Acta Crystallographica Section E 64 (2008) m439–; doi:10.1107/S1600536808002882

data_2217714
_publ_section_title
;[<i>N</i>,<i>N</i>'-(1,2-Diphenylethane-1,2-diyl)bis(pyridine-2-carboxamidato)]nickel(II)
 diethyl ether hemisolvate
;
_journal_coeditor_code           AV2001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m439
_journal_paper_doi               10.1107/S1600536808002882
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C26 H20 N4 O2)], 0.5C4 H10 O'
_chemical_formula_moiety         'C26 H20 N4 Ni O2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C28 H25 N4 Ni O2.5'
_chemical_formula_weight         516.23
_chemical_name_systematic
;
[N,N'-(1,2-Diphenylethane-1,2-diyl)bis(pyridine-2-carboxamidato)]nickel(II)
diethyl ether hemisolvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.949(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.838(3)
_cell_length_b                   11.1675(15)
_cell_length_c                   11.0443(15)
_cell_measurement_reflns_used    4983
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2644.4(6)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.1238
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12577
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.429
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.067P)^2^] and P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                3405
_reflns_number_total             6078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av2001.cif
_cod_data_source_block           I
_cod_original_cell_volume        2644.5(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C28 H25 N4 Ni1 O2.5'
_cod_database_code               2217714
_cod_database_fobs_code          2217714