<i>trans</i>-Bis[1-methyl-3-(<i>p</i>-nitrophenyl)triazenido 1-oxide-κ^2^<i>N</i>^3^,<i>O</i>]dipyridinenickel(II)
Hörner, Manfredo; Oliveira, Julieta Saldanha de; Bordinhao, Jairo; Beck, Johannes; Acta Crystallographica Section C 58 (2002) m586–m587; doi:10.1107/S0108270102019820

data_2013067
_publ_section_title
;
 <i>trans</i>-Bis[1-methyl-3-(<i>p</i>-nitrophenyl)triazenido
 1-oxide-\k^2^<i>N</i>^3^,<i>O</i>]dipyridinenickel(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m586
_journal_page_last               m587
_journal_paper_doi               10.1107/S0108270102019820
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni (C7 H7 N4 O3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C24 H24 N10 Ni O6'
_chemical_formula_sum            'C24 H24 N10 Ni O6'
_chemical_formula_weight         607.22
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.028(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.473(2)
_cell_length_b                   14.961(3)
_cell_length_c                   8.569(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.95
_cell_volume                     1339.3(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8301
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.7988
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Spek, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0333P)^2^+0.4419P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                1888
_reflns_number_total             2373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1398.cif
_cod_data_source_block           I
_cod_original_cell_volume        1339.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013067
_cod_database_fobs_code          2013067