Remarkable coordination variability of the P,C,P-pincer ligand in organotin(IV) compounds - a promising outlook for other p-block elements.
Chlebík, Richard; Kertész, Erik; Erben, Milan; Růžička, Aleš; Jambor, Roman; Benkő, Zoltán; Dostál, Libor; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15093–15106; doi:10.1039/d5dt01873k

data_7719374
_publ_section_title
;
 Remarkable coordination variability of the P,C,P-pincer ligand in
 organotin(IV) compounds - a promising outlook for other p-block elements.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15093
_journal_page_last               15106
_journal_paper_doi               10.1039/d5dt01873k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C22 H45 B2 Br O2 P2'
_chemical_formula_sum            'C22 H45 B2 Br O2 P2'
_chemical_formula_weight         505.05
_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   mixed
_audit_creation_method           'APEX3 v2016.5-0'
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7135(2)
_cell_length_b                   13.7681(4)
_cell_length_c                   25.7060(7)
_cell_measurement_reflns_used    72834
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     2729.98(13)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            71599
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         2.168
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.9491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5700
_reflns_number_total             6591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01873k2.cif
_cod_data_source_block           ArBH3
_cod_depositor_comments
'Adding full bibliography for 7719373--7719382.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719374
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.842
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.752
;
_shelx_res_checksum              60310
_shelx_hkl_checksum              12548