Formation, Stability, and Structures of Borenium and Boronium Cations Derived from Pentamethylazaferrocene‒Boranes by Hydride or Chloride Abstraction Reactions
Bentivegna, BriAnne; Mariani, Christine I.; Smith, Jason R.; Ma, Shuhua; Rheingold, Arnold L.; Brunker, Tim J.; Organometallics 33 (2014) 2820–; doi:10.1021/om500348u

data_4083366
_publ_section_title
;
 Formation, Stability, and Structures of Borenium and Boronium Cations
 Derived from Pentamethylazaferrocene--Boranes by Hydride or Chloride
 Abstraction Reactions
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2820
_journal_paper_doi               10.1021/om500348u
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C38 H20 B F20 Fe N'
_chemical_formula_weight         937.21
_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                78.609(7)
_cell_angle_beta                 86.314(7)
_cell_angle_gamma                80.109(7)
_cell_formula_units_Z            4
_cell_length_a                   14.220(2)
_cell_length_b                   15.099(3)
_cell_length_c                   17.019(3)
_cell_measurement_reflns_used    5035
_cell_measurement_temperature    73(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.79
_cell_volume                     3527.1(11)
_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      73(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.972
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25194
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.8951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         12534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.5344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                8695
_reflns_number_total             12534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500348u_si_002.cif
_cod_data_source_block           towson21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083363--4083368.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083366