Dinitrogen Difluoride Chemistry. Improved Syntheses of cis- and trans-N2F2, Synthesis and Characterization of N2F+Sn2F9-, Ordered Crystal Structure of N2F+Sb2F11-, High-Level Electronic Structure Calculations of cis-N2F2, trans-N2F2, F2N=N, and N2F+, and Mechanism of the trans-cis Isomerization of N2F2
Karl O. Christe; David A. Dixon; Daniel J. Grant; Ralf Haiges; Fook S. Tham; Ashwani Vij; Vandana Vij; Tsang-Hsiu Wang; William W. Wilson; Inorganic Chemistry 49 (2010) 6823–6833; doi:10.1021/ic100471s

data_4316108
_publ_contact_author_address
;Loker Hydrocarbon Research Institute
University of Southern California
Los Angeles, CA 90089
;
_publ_contact_author_email       kchriste@usc.edu
_publ_contact_author_name        'Prof. Dr. Karl Christe'
_publ_section_title
;
 Dinitrogen Difluoride Chemistry. Improved Syntheses of cis- and
 trans-N2F2, Synthesis and Characterization of N2F+Sn2F9-, Ordered Crystal
 Structure of N2F+Sb2F11-, High-Level Electronic Structure Calculations of
 cis-N2F2, trans-N2F2, F2N=N, and N2F+, and Mechanism of the trans-cis
 Isomerization of N2F2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6823
_journal_page_last               6833
_journal_paper_doi               10.1021/ic100471s
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_compound_source        'From Cis-N2F2'
_chemical_formula_moiety         'F6 Sb, N2 F'
_chemical_formula_sum            'F7 N2 Sb'
_chemical_formula_weight         282.77
_chemical_name_common            'Fluorodiazonium antimonyhexafluoride'
_chemical_name_systematic        'Fluorodiazonium antimonyhexafluoride'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8824(9)
_cell_length_b                   7.5308(9)
_cell_length_c                   5.5695(7)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.66
_cell_volume                     288.67(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'BRUKER SAINT'
_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      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            936
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX CCD'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 30
_diffrn_standards_interval_time  360
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    4.864
_exptl_absorpt_correction_T_max  0.4747
_exptl_absorpt_correction_T_min  0.1947
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             256
_exptl_crystal_recrystallization_method 'Anhydrous HF'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                172
_reflns_number_total             172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100471s_si_002.cif
_cod_data_source_block           cmmm
_cod_database_code               4316108