Reactions of biologically inspired hydride sources with B(C6F5)3
Lewis C. Wilkins; Nicolo Santi; Louis Y. P. Luk; Rebecca L. Melen; Philosophical Transactions of the Royal Society A 375 (2017) 1–12; doi:10.1098/rsta.2017.0009

data_1548376
_publ_section_title
;
 Reactions of biologically inspired hydride sources with B(C6F5)3
;
_journal_name_full
'Philosophical Transactions of the Royal Society A'
_journal_page_first              1
_journal_page_last               12
_journal_paper_doi               10.1098/rsta.2017.0009
_journal_volume                  375
_journal_year                    2017
_chemical_formula_moiety         'C31 H12 B F15 N2 O, C H Cl3'
_chemical_formula_sum            'C32 H13 B Cl3 F15 N2 O'
_chemical_formula_weight         843.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                88.937(5)
_cell_angle_beta                 79.854(5)
_cell_angle_gamma                66.759(6)
_cell_formula_units_Z            2
_cell_length_a                   12.5821(9)
_cell_length_b                   12.6326(8)
_cell_length_c                   12.9076(8)
_cell_measurement_reflns_used    4028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.8180
_cell_measurement_theta_min      3.7710
_cell_volume                     1852.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'XSHELL and Mercury'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Agilent Supernova Dual Atlas w/ CCD detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12937
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.144
_diffrn_reflns_theta_min         3.484
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         7276
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.6514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5410
_reflns_number_total             7276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rsta20170009supp2.cif
_cod_data_source_block           rm15108
_cod_database_code               1548376
_shelx_estimated_absorpt_t_min   0.457
_shelx_estimated_absorpt_t_max   0.694
_shelxl_version_number           2013-3
_shelx_res_checksum              35751
_shelx_hkl_checksum              14827
_shelx_fab_checksum              90469