Nitro-redox reactions at a frustrated borane/phosphane Lewis pair.
Chen, Guo-Qiang; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6820–6823; doi:10.1039/c6dt00857g

data_7038782
_publ_section_title
;
 Nitro-redox reactions at a frustrated borane/phosphane Lewis pair.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6820
_journal_page_last               6823
_journal_paper_doi               10.1039/c6dt00857g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C46 H47 B F10 N O2 P'
_chemical_formula_weight         877.63
_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
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                72.2980(10)
_cell_angle_beta                 69.121(2)
_cell_angle_gamma                72.9660(10)
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_cell_length_c                   13.5621(4)
_cell_measurement_reflns_used    5267
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.70
_cell_volume                     2116.13(13)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.18
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7206
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_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0861
_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^)+(0.0395P)^2^+6.3527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                5118
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00857g2.cif
_cod_data_source_block           erk7909
_cod_depositor_comments
'Adding full bibliography for 7038780--7038784.cif.'
_cod_original_cell_volume        2116.13(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038782