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_4130181
_publ_section_related_literature
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? 
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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.
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_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         'C41 H32 B2 F10 N1 O1 P1'
_chemical_formula_sum            'C41 H32 B2 F10 N O P'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     other
_audit_creation_date             2015-11-27
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 94.2105(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.20930(10)
_cell_length_b                   15.8891(2)
_cell_length_c                   22.2346(4)
_cell_measurement_reflns_used    7944
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3597.09(9)
_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 0.991
_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
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_refine_ls_number_restraints     4
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_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0003642
_refine_ls_shift/su_mean         0.0000201
_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: 
 11.9 16.5 8.15 2.22 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
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_reflns_limit_l_min              0
_reflns_number_gt                5126
_reflns_number_total             8183
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.31
_oxford_diffrn_Wilson_scale      19.08
_oxford_refine_ls_r_factor_ref   0.0918
_oxford_refine_ls_scale          0.2722(2)
_oxford_reflns_number_all        8183
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'collect in D:\Academic_Research At 15:58 on '
_cod_data_source_file            ja6b01170_si_002.cif
_cod_data_source_block           2-HBH2NHMe2
_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        3597.09(6)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C41 H32 B2 F10 N1 O1 P1'
_cod_database_code               4130181