[Bis(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)hydro(pyrazol-1-yl-κ<i>N</i>^2^)borato][(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)dihydro(pyrazol-1-yl-κ<i>N</i>^2^)borato]nickel(II)
Vachon, Jason; Schougaard, Steen Brian; Acta Crystallographica Section C 65 (2009) m382–m384; doi:10.1107/S0108270109030789

data_2017337
_publ_section_title
'[Bis(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)hydro(pyrazol-1-yl-\k<i>N</i>^2^)borato][(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)dihydro(pyrazol-1-yl-\k<i>N</i>^2^)borato]nickel(II)'
_journal_coeditor_code           GD3299
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m382
_journal_page_last               m384
_journal_paper_doi               10.1107/S0108270109030789
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C8 H12 B N4) (C13 H18 B N6)]'
_chemical_formula_moiety         'C21 H30 B2 N10 Ni'
_chemical_formula_sum            'C21 H30 B2 N10 Ni'
_chemical_formula_weight         502.86
_chemical_name_systematic
;[Bis(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)hydro(pyrazol-1-yl-
\k<i>N</i>^2^)borato][(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)dihydro(pyrazol-
1-yl-\k<i>N</i>^2^)borato]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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 100.7800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1899(3)
_cell_length_b                   9.8327(2)
_cell_length_c                   17.1131(4)
_cell_measurement_reflns_used    9026
_cell_measurement_temperature    298
_cell_measurement_theta_max      62.59
_cell_measurement_theta_min      2.96
_cell_volume                     2510.87(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41333
_diffrn_reflns_theta_full        68.13
_diffrn_reflns_theta_max         68.13
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.7576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0976P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                3344
_reflns_number_total             4574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3299.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017337
_cod_database_fobs_code          2017337