An N-phosphinoamidinato borasilenide: a vinyl-analogous anion containing a base-stabilised BSi double bond
Phang, Si Jia Isabel; Zhang, Zheng-Feng; Su, Ming-Der; So, Cheuk-Wai; Chemical Science 16 (2025) 6763–6769; doi:10.1039/D5SC00047E

data_1574103
_publ_section_title
;
 An N-phosphinoamidinato borasilenide: a vinyl-analogous anion containing
 a base-stabilised B&#xE001;Si double bond
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              6763
_journal_page_last               6769
_journal_paper_doi               10.1039/D5SC00047E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C36 H54 B N2 P Si2'
_chemical_formula_weight         612.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-10-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.814(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8487(6)
_cell_length_b                   10.1385(7)
_cell_length_c                   30.475(2)
_cell_measurement_reflns_used    3472
_cell_measurement_temperature    101.(2)
_cell_measurement_theta_max      68.1495
_cell_measurement_theta_min      2.9103
_cell_volume                     3648.0(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'APEX5 (Bruker AXS Inc., 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 (Bruker AXS Inc., 2023)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      101.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'PHOTON 3'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1731
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31379
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         68.34
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'Incoatec Microfocus Diamond 2'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.483
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     877
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0918
_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^)+(0.0901P)^2^+7.7256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4231
_reflns_number_total             6688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00047e2.cif
_cod_data_source_block           scw3255c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574102--1574107.cif.
;
_cod_database_code               1574103
_shelx_res_checksum              72705