<i>trans</i>-Diacetonitriletetrakis(1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II) dinitrate
Chen, Chien-Hong; Hsieh, Chang-Chih; Lee, Hon Man; Horng, Yih-Chern; Acta Crystallographica Section E 65 (2009) m1680–; doi:10.1107/S1600536809049472

data_2224403
_publ_section_title
;<i>trans</i>-Diacetonitriletetrakis(1<i>H</i>-pyrazole-\k<i>N</i>^2^)nickel(II)
 dinitrate
;
_journal_coeditor_code           PV2232
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1680
_journal_paper_doi               10.1107/S1600536809049472
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C2 H3 N)2 (C3 H4 N2)4] (N O3)2'
_chemical_formula_moiety         'C16 H22 N10 Ni 2+, 2(N O3 -)'
_chemical_formula_sum            'C16 H22 N12 Ni O6'
_chemical_formula_weight         537.17
_chemical_name_systematic
'<i>trans</i>-Diacetonitriletetrakis(1<i>H</i>-pyrazole-\k<i>N</i>^2^)nickel(II) dinitrate'
_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                 98.817(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9815(5)
_cell_length_b                   15.2831(8)
_cell_length_c                   7.6845(4)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.7
_cell_volume                     1158.40(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13134
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.8771
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0852P)^2^+0.4971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                2247
_reflns_number_total             2992
_reflns_threshold_expression     I>2\s
_cod_data_source_file            pv2232.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by removing extra
 '<' symbol after consulting the original publication.

 Antanas Vaitkus,
 2018-10-12
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224403
_cod_database_fobs_code          2224403