Different intermolecular interactions in azido[2-(diphenylphosphino)benzaldehyde semicarbazonato-κ^2^<i>P</i>,<i>N</i>^1^,<i>O</i>]nickel(II)
Novaković, Sladjana B.; Bogdanović, Goran A.; Brčeski, Ilija D.; Leovac, Vukadin M.; Acta Crystallographica Section C 65 (2009) m263–m265; doi:10.1107/S0108270109021970

data_2017186
_publ_section_title
;
 Different intermolecular interactions in
 azido[2-(diphenylphosphino)benzaldehyde
 semicarbazonato-\k^2^<i>P</i>,<i>N</i>^1^,<i>O</i>]nickel(II)
;
_journal_coeditor_code           GZ3164
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m263
_journal_page_last               m265
_journal_paper_doi               10.1107/S0108270109021970
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C20 H17 N6 O P)]'
_chemical_formula_moiety         'C20 H17 N6 Ni O P'
_chemical_formula_sum            'C20 H17 N6 Ni O P'
_chemical_formula_weight         447.08
_chemical_name_systematic
;
azido[2-(diphenylphosphino)benzaldehyde
semicarbazonato-\k^2^<i>P</i>,<i>N</i>^1^,<i>O</i>]nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                69.993(19)
_cell_angle_beta                 70.598(14)
_cell_angle_gamma                67.556(19)
_cell_formula_units_Z            2
_cell_length_a                   8.8700(15)
_cell_length_b                   10.004(3)
_cell_length_c                   12.870(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.10
_cell_measurement_theta_min      11.32
_cell_volume                     964.7(4)
_computing_cell_refinement       'Please provide details'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PLATON (Spek, 2009) and PARST (Nardelli,
1983, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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       \w/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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4745
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1138P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                2877
_reflns_number_total             4206
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3164.cif
_cod_data_source_block           II
_cod_database_code               2017186
_cod_database_fobs_code          2017186