[<i>N</i>,<i>N</i>'-(<i>o</i>-Phenylene)dipicolinamide-κ^4^<i>N</i>]nickel(II)
Liu, Yin-Qiu; Zeng, Xi-Rui; Acta Crystallographica Section E 63 (2007) m2684–; doi:10.1107/S1600536807048386

data_2215825
_publ_section_title
'[<i>N</i>,<i>N</i>'-(<i>o</i>-Phenylene)dipicolinamide-\k^4^<i>N</i>]nickel(II)'
_journal_coeditor_code           BV2070
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2684
_journal_paper_doi               10.1107/S1600536807048386
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C18 H12 N4 O2)]'
_chemical_formula_moiety         'C18 H12 N4 Ni O2'
_chemical_formula_sum            'C18 H12 N4 Ni O2'
_chemical_formula_weight         375.01
_chemical_name_systematic
;
[N,N'-(o-Phenylene)dipicolinamide-\k^4^N]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                 98.827(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.052(2)
_cell_length_b                   18.383(5)
_cell_length_c                   11.826(3)
_cell_measurement_reflns_used    6201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.854
_cell_measurement_theta_min      2.801
_cell_volume                     1514.9(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9286
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768.0
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+1.4239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                2087
_reflns_number_total             2784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2070.cif
_cod_data_source_block           I
_cod_original_cell_volume        1514.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H12 N4 Ni O2  '
_cod_database_code               2215825
_cod_database_fobs_code          2215825