Bis[2,6-bis(benzimidazol-2-yl)pyridine-κ3 N,N′,N′′]nickel(II) bis(trifluoromethanesulfonate) diethyl ether monosolvate
Ruiz, Sarah E.; Arman, Hadi D.; Adrian, Rafael A.; IUCrData 9 (2024) x240088–; doi:10.1107/S2414314624000889

data_1570858
_publ_section_title
;
 Bis[2,6-bis(benzimidazol-2-yl)pyridine-\k3
 N,N&#x2032;,N&#x2032;&#x2032;]nickel(II) bis(trifluoromethanesulfonate)
 diethyl ether monosolvate
;
_journal_coeditor_code           VM4063
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x240088
_journal_paper_doi               10.1107/S2414314624000889
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Ni (C19 H13 N5)2] (C F3 S O3)2, C4 H10 O'
_chemical_formula_moiety         'C38 H26 N10 Ni 2+, 2(C F3 O3 S -), C4 H10 O'
_chemical_formula_sum            'C44 H36 F6 N10 Ni O7 S2'
_chemical_formula_weight         1053.66
_chemical_name_systematic
'Bis[2,6-bis(benzimidazol-2-yl)pyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II) bis(trifluoromethanesulfonate) diethyl ether monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.955(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1089(3)
_cell_length_b                   13.3568(3)
_cell_length_c                   14.0513(4)
_cell_measurement_reflns_used    12040
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      73.4530
_cell_measurement_theta_min      3.6760
_cell_volume                     2244.90(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11492
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.177
_diffrn_reflns_theta_min         3.184
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.145
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11492
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                10931
_reflns_number_total             11492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4063.cif
_cod_data_source_block           I
_cod_database_code               1570858
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.876
_shelx_hkl_checksum              78821
_shelx_res_checksum              63184