Synthesis and Characterization of (smif)2Mn (n= 0, M = V, Cr, Mn, Fe, Co, Ni, Ru; n= +1, M = Cr, Mn, Co, Rh, Ir; smif =1,3-di-(2-pyridyl)-2-azaallyl)
Brenda A. Frazier; Erika R. Bartholomew; Peter T. Wolczanski; Serena DeBeer; Mitkél Santiago-Berrios; Hector D. Abruña; Emil B. Lobkovsky; Suzanne C. Bart; Susanne Mossin; Karsten Meyer; Thomas R. Cundari; Inorganic Chemistry 50 (2011) 12414–12436; doi:10.1021/ic200376f

data_4327052
_publ_section_title
;
 Synthesis and Characterization of (smif)2Mn (n= 0, M = V, Cr, Mn, Fe, Co,
 Ni, Ru; n= +1, M = Cr, Mn, Co, Rh, Ir; smif
 =1,3-di-(2-pyridyl)-2-azaallyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12414
_journal_page_last               12436
_journal_paper_doi               10.1021/ic200376f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H20 N6 V'
_chemical_formula_sum            'C24 H20 N6 V'
_chemical_formula_weight         443.40
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.41(5)
_cell_angle_beta                 98.06(5)
_cell_angle_gamma                96.16(4)
_cell_formula_units_Z            4
_cell_length_a                   8.940(6)
_cell_length_b                   14.245(9)
_cell_length_c                   17.526(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2188(2)
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.725
_diffrn_measured_fraction_theta_max 0.725
_diffrn_measurement_device_type  'A1 line, CHESS'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.97890
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4195
_diffrn_reflns_theta_full        31.94
_diffrn_reflns_theta_max         31.94
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.8702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       needle
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0125(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1134P)^2^+1.3469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                3918
_reflns_number_total             4195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200376f_si_002_1.cif
_cod_data_source_block           CHESS(Vanadium)
_cod_database_code               4327052