Bis(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)(nitrato-κ^2^<i>O</i>,<i>O</i>')nickel(II) nitrate
Černák, Juraj; Pavlová, Anna; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section C 65 (2009) m260–m262; doi:10.1107/S0108270109021131

data_2017163
_publ_section_title
;Bis(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)(nitrato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
 nitrate
;
_journal_coeditor_code           BG3101
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m260
_journal_page_last               m262
_journal_paper_doi               10.1107/S0108270109021131
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (N O3) (C10 H9 N3)2] N O3'
_chemical_formula_moiety         'C20 H18 N7 Ni O3 +, N O3 -'
_chemical_formula_sum            'C20 H18 N8 Ni O6'
_chemical_formula_weight         525.1
_chemical_name_systematic
;
Bis(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)(nitrato-
k^2^<i>O</i>,<i>O</i>')nickel(II) nitrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 113.843(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5928(2)
_cell_length_b                   9.8699(2)
_cell_length_c                   16.0846(3)
_cell_measurement_reflns_used    14914
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.4996
_cell_measurement_theta_min      2.5619
_cell_volume                     2118.95(7)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur 2 diffractometer with a Sapphire 2 CCD detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25248
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2007). The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.6455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.4241
_exptl_crystal_size_mid          0.2187
_exptl_crystal_size_min          0.1600
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    66
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.0073
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0016I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                3553
_reflns_number_total             4401
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bg3101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H18 N8 Ni1 O6'
_cod_database_code               2017163
_cod_database_fobs_code          2017163