Bis{2-[({[3-(dimethylazaniumyl)propyl]imino}methyl)phenyl]sulfanido}nickel(II) tetraphenylborate
Meloccaro, Alexandra; Zimmerman, Joshua R.; Eichhorn, David M.; IUCrData 2 (2017) x171067–; doi:10.1107/S2414314617010677

data_1546589
_publ_section_title
;
 Bis{2-[({[3-(dimethylazaniumyl)propyl]imino}methyl)phenyl]sulfanido}nickel(II)
 tetraphenylborate
;
_journal_coeditor_code           BV4008
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171067
_journal_paper_doi               10.1107/S2414314617010677
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Ni (C12 H18 N2 S2)2] (C24 H20 B)2'
_chemical_formula_moiety         'C24 H36 N4 Ni S2 2+, 2(C24 H20 B -)'
_chemical_formula_sum            'C72 H76 B2 N4 Ni S2'
_chemical_formula_weight         1141.81
_chemical_name_systematic
;
Bis{2-[({[3-(dimethylazaniumyl)propyl]imino}methyl)phenyl]sulfanido}nickel(II)
tetraphenylborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.419(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.376(2)
_cell_length_b                   9.9864(14)
_cell_length_c                   36.605(5)
_cell_measurement_reflns_used    4652
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.344
_cell_measurement_theta_min      2.561
_cell_volume                     5905.6(14)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>XL</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            30373
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.118
_diffrn_reflns_theta_min         3.052
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.597
_exptl_crystal_size_min          0.342
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0290P)^2^+11.6381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                4454
_reflns_number_total             6401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4008sup1.cif
_cod_data_source_block           I
_cod_database_code               1546589
_shelx_hkl_checksum              48646
_shelx_res_checksum              46035
_shelxl_version_number           .2013
_cod_database_fobs_code 1546589