Catalytic B-N Dehydrogenation Using Frustrated Lewis Pairs: Evidence for a Chain-Growth Coupling Mechanism.
Mo, Zhenbo; Rit, Arnab; Campos, Jesús; Kolychev, Eugene L.; Aldridge, Simon; Journal of the American Chemical Society 138 (2016) 3306–3309; doi:10.1021/jacs.6b01170

data_4130180
_publ_section_related_literature
; 
? 
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_publ_section_title
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 Catalytic B-N Dehydrogenation Using Frustrated Lewis Pairs: Evidence for
 a Chain-Growth Coupling Mechanism.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3306
_journal_page_last               3309
_journal_paper_doi               10.1021/jacs.6b01170
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C40 H30 B2 F10 N1 O1 P1'
_chemical_formula_sum            'C40 H30 B2 F10 N O P'
_chemical_formula_weight         783.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-11-28
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                81.7674(4)
_cell_angle_beta                 84.2722(4)
_cell_angle_gamma                78.4057(4)
_cell_formula_units_Z            4
_cell_length_a                   10.09820(10)
_cell_length_b                   19.7298(2)
_cell_length_c                   20.5270(2)
_cell_measurement_reflns_used    17391
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3954.32(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
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_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.71
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0010128
_refine_ls_shift/su_mean         0.0000457
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 23.1 34.4 17.1 4.46 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1708
_refine_ls_wR_factor_gt          0.1327
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_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                12054
_reflns_number_total             17932
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.70
_oxford_diffrn_Wilson_scale      10.95
_oxford_refine_ls_r_factor_ref   0.0900
_oxford_refine_ls_scale          0.3395(3)
_oxford_reflns_number_all        17932
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'Compound X At 14:24 on 24/11'
_cod_data_source_file            ja6b01170_si_002.cif
_cod_data_source_block           2-HBH2NH2Me
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3954.32(4)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C40 H30 B2 F10 N1 O1 P1'
_cod_database_code               4130180