Bis[hydrotris(4-chloro-3,5-dimethylpyrazolyl)borato]nickel(II)
Desrochers, Patrick J.; Brown, Josh R.; Arvin, Michael E.; Jones, Gavin D.; Vicic, David A.; Acta Crystallographica Section E 61 (2005) m1455–m1458; doi:10.1107/S160053680502012X

data_2206417
_publ_section_title
;
 Bis[hydrotris(4-chloro-3,5-dimethylpyrazolyl)borato]nickel(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1455
_journal_page_last               m1458
_journal_paper_doi               10.1107/S160053680502012X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C15 H19 B Cl3 N6)2]'
_chemical_formula_moiety         'C30 H38 B2 Cl6 N12 Ni'
_chemical_formula_structural     '[H B (C5 H6 Cl N2)3 -]2 , Ni 2+'
_chemical_formula_sum            'C30 H38 B2 Cl6 N12 Ni'
_chemical_formula_weight         859.84
_chemical_melting_point          250
_chemical_name_systematic
;
Bis[hydrotris(4-chloro-3,5-dimethylpyrazolyl)borato]nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.08(5)
_cell_angle_beta                 102.24(5)
_cell_angle_gamma                113.59(6)
_cell_formula_units_Z            2
_cell_length_a                   11.10(4)
_cell_length_b                   12.38(3)
_cell_length_c                   15.88(4)
_cell_measurement_reflns_used    360
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.9698
_cell_measurement_theta_min      1.8037
_cell_volume                     1945(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Please provide missing details'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF99 (Beurskens <i>et al.</i>, 1999), CRYSTALS (Watkin <i>et al.</i>,
1996) and SHELXS97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-8 Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26891
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0481P)^2^+1.2406P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                7698
_reflns_number_total             9313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6170.cif
_cod_data_source_block           I
_cod_database_code               2206417