<i>cis</i>-Bis(azido-κ<i>N</i>)bis(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)nickel(II)
Đaković, Marijana; Popović, Zora; Acta Crystallographica Section E 64 (2008) m311–m312; doi:10.1107/S1600536808000299

data_2217575
_publ_section_title
<i>cis</i>-Bis(azido-\k<i>N</i>)bis(pyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)nickel(II)
_journal_coeditor_code           KP2158
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m311
_journal_page_last               m312
_journal_paper_doi               10.1107/S1600536808000299
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (N3)2 (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C12 H12 N10 Ni O2'
_chemical_formula_sum            'C12 H12 N10 Ni O2'
_chemical_formula_weight         387.01
_chemical_name_systematic
;
<i>cis</i>-Bis(azido-\k<i>N</i>)bis(pyridine-2-carboxamide-
\k^2^<i>N</i>^1^,<i>O</i>)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
_cell_angle_alpha                90
_cell_angle_beta                 120.738(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3438(5)
_cell_length_b                   6.6986(2)
_cell_length_c                   18.7969(10)
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.4409
_cell_measurement_theta_min      3.7475
_cell_volume                     1552.34(12)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
MERCURY (Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Sapphire3 detector
;
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15901
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0323P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                2692
_reflns_number_total             4516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2158.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217575
_cod_database_fobs_code          2217575