Unusual Electronic Effects Imparted by Bridging Dinitrogen: an Experimental and Theoretical Investigation
Wesley A. Hoffert; Anthony K. Rappé; Matthew P. Shores; Inorganic Chemistry 49 (2010) 9497–9507; doi:10.1021/ic101528d

data_4316866
_publ_contact_author_address
;Colorado State University 
1872 Campus Delivery
Fort Collins, CO
80523
;
_publ_contact_author_email       shores@lamar.colostate.edu
_publ_contact_author_name        'Matthew P. Shores'
_publ_section_title
;
 Unusual Electronic Effects Imparted by Bridging Dinitrogen: an
 Experimental and Theoretical Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9497
_journal_page_last               9507
_journal_paper_doi               10.1021/ic101528d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C78 H118 B Cr2 F24 N2 P8 Si2'
_chemical_formula_weight         1958.49
_chemical_name_common            'compound 3(RT) in text '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.848(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6116(6)
_cell_length_b                   30.4203(13)
_cell_length_c                   24.9312(10)
_cell_measurement_reflns_used    7358
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.43
_cell_volume                     11002.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            197210
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.8762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         27459
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2197
_reflns_number_gt                11736
_reflns_number_total             27459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101528d_si_002_4.cif
_cod_data_source_block           3(RT)
_cod_database_code               4316866