<i>trans</i>-Bis(azido-κ<i>N</i>)bis(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>^2^)nickel(II)
Đaković, Marijana; Popović, Zora; Acta Crystallographica Section C 63 (2007) m507–m509; doi:10.1107/S0108270107047312

data_2016277
_publ_section_title
<i>trans</i>-Bis(azido-\k<i>N</i>)bis(pyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>^2^)nickel(II)
_journal_coeditor_code           LN3065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m507
_journal_page_last               m509
_journal_paper_doi               10.1107/S0108270107047312
_journal_volume                  63
_journal_year                    2007
_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>trans</i>-Bis(azido-\kN)bis(pyridine-2-carboxamide-\k^2^N^1^,O^2^)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                 116.767(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.62370(10)
_cell_length_b                   11.9574(2)
_cell_length_c                   9.5112(3)
_cell_measurement_reflns_used    20257
_cell_measurement_temperature    183
_cell_measurement_theta_max      34.7374
_cell_measurement_theta_min      2.3897
_cell_volume                     774.13(3)
_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, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby 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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27299
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.93000
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0347P)^2^+0.5288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                2023
_reflns_number_total             2257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln3065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016277
_cod_database_fobs_code          2016277