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_1559056
_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_sum            'C30 H48 B2 N3 Se'
_chemical_formula_weight         551.29
_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                92.4150(10)
_cell_angle_beta                 90.4870(10)
_cell_angle_gamma                91.6220(10)
_cell_formula_units_Z            4
_cell_length_a                   9.5614(4)
_cell_length_b                   15.9406(5)
_cell_length_c                   19.9983(8)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.79
_cell_volume                     3044.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0794
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103336
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.714
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         13909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+1.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12389
_reflns_number_total             13909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04826g2.cif
_cod_data_source_block           copr088_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 Se2'
_cod_original_formula_weight         1102.58
_cod_original_formula_units_Z            2
_cod_database_code               1559056
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85160