Niobium isocyanide complexes, Nb(CNAr)<sub>6</sub>, with Ar = 2,6-dimethylphenyl (Xyl), a diamagnetic dimer containing four reductively coupled isocyanides, and Ar = 2,6-diisopropylphenyl (Dipp), a paramagnetic monomer analogous to the highly unstable hexacarbonylniobium(0).
Kucera, Benjamin E.; Roberts, Christopher J.; Young, Jr, Victor G; Brennessel, William W.; Ellis, John E.; Acta crystallographica. Section C, Structural chemistry 75 (2019) 1259–1265; doi:10.1107/S205322961901101X

data_2312001
_publ_section_title
;
 Niobium isocyanide complexes, Nb(CNAr)<sub>6</sub>, with Ar&#x00A0;=
 2,6-dimethylphenyl (Xyl), a diamagnetic dimer containing four reductively
 coupled isocyanides, and Ar&#x00A0;= 2,6-diisopropylphenyl (Dipp), a
 paramagnetic monomer analogous to the highly unstable
 hexacarbonylniobium(0).
;
_journal_coeditor_code           QF3033
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1259
_journal_page_last               1265
_journal_paper_doi               10.1107/S205322961901101X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Nb (C13 H17 N1)6]'
_chemical_formula_moiety         'C78 H102 N6 Nb'
_chemical_formula_sum            'C78 H102 N6 Nb'
_chemical_formula_weight         1216.56
_chemical_name_systematic
;
Hexakis(2,6-diisopropylphenyl isocyanide)niobium(0)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.2582(10)
_cell_length_b                   15.2582(10)
_cell_length_c                   26.7313(17)
_cell_measurement_reflns_used    2975
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.428
_cell_measurement_theta_min      2.165
_cell_volume                     5389.6(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD platform'
_diffrn_measurement_method       'area detector, \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21272
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         1.719
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2012)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       block
_exptl_crystal_F_000             1959
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0354P)^2^+7.2006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2606
_reflns_number_total             2752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3033sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        5389.6(8)
_cod_database_code               2312001
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              97457
_shelx_res_checksum              64586