Crystal structure and electrochemical properties of [Ni(bztmpen)(CH~3~CN)](BF~4~)~2~ {bztmpen is <i>N</i>-benzyl-<i>N</i>,<i>N</i>',<i>N</i>'-tris[(6-methylpyridin-2-yl)methyl]ethane-1,2-diamine}
Chen, Lin; Ren, Gan; Guo, Yakun; Sang, Ge; Acta Crystallographica Section E 73 (2017) 825–828; doi:10.1107/S2056989017006764

data_2242140
_publ_section_title
;
 Crystal structure and electrochemical properties of
 [Ni(bztmpen)(CH~3~CN)](BF~4~)~2~ {bztmpen is
 <i>N</i>-benzyl-<i>N</i>,<i>N</i>',<i>N</i>'-tris[(6-methylpyridin-2-yl)methyl]ethane-1,2-diamine}
;
_journal_coeditor_code           VN2128
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              825
_journal_page_last               828
_journal_paper_doi               10.1107/S2056989017006764
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ni (C30 H35 N5) (C2 H3 N)] (B F4)2'
_chemical_formula_moiety         'C32 H38 N6 Ni 2+, 2(B F4 -)'
_chemical_formula_sum            'C32 H38 B2 F8 N6 Ni'
_chemical_formula_weight         739.01
_chemical_name_common            (bztmpen)Ni
_chemical_name_systematic
;(Acetonitrile-\k<i>N</i>){<i>N</i>-benzyl-<i>N</i>,<i>N</i>',<i>N</i>'-Tris[(6-methylpyridin-2-yl)methyl]ethane-1,2-diamine}nickel(II)
bis(tetrafluoridoborate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 103.248(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.230(3)
_cell_length_b                   17.204(5)
_cell_length_c                   18.110(6)
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.26
_cell_volume                     3405.8(18)
_computing_cell_refinement
;
SMART (Bruker, 2016)
;
_computing_data_collection
;
SMART (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14710
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         3.492
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.251
_refine_ls_abs_structure_details
;
Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.017(12)
_refine_ls_extinction_coef       0.0091(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6476
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.7104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                6304
_reflns_number_total             6476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2128sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3405.7(18)
_cod_database_code               2242140
_cod_database_fobs_code          2242140
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              59223
_shelx_res_checksum              21225