Phosphinoborylenes as stable sources of fleeting borylenes
Pranckevicius, Conor; Weber, Marco; Krummenacher, Ivo; Phukan, Ashwini K.; Braunschweig, Holger; Chemical Science  (2020) –; doi:10.1039/D0SC04826G

data_1559054
_publ_section_title
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 Phosphinoborylenes as stable sources of fleeting borylenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04826G
_journal_year                    2020
_chemical_formula_moiety         'C30 H48 B2 N3 Te'
_chemical_formula_sum            'C30 H48 B2 N3 Te'
_chemical_formula_weight         599.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.628(3)
_cell_angle_beta                 90.566(3)
_cell_angle_gamma                91.556(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5211(10)
_cell_length_b                   15.9810(18)
_cell_length_c                   20.203(2)
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.36
_cell_volume                     3071.5(6)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.680
_diffrn_reflns_theta_min         1.275
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.14
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         14125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10359
_reflns_number_total             14125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04826g2.cif
_cod_data_source_block           copr087_0m
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H96 B4 N6 Te2'
_cod_original_formula_weight         1199.86
_cod_original_formula_moiety         '2 (C30 H48 B2 N3 Te)'
_cod_original_formula_units_Z            2
_cod_database_code               1559054
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              46177