Side-on phosphinoboryl platinum(II) complexes.
Ordyszewska, Anna; Czaplewski, Antoni; Wojnowski, Tomasz; Anusiewicz, Iwona; Chojnacki, Jarosław; Grubba, Rafał; Chemical communications (Cambridge, England) 61 (2025) 3728–3731; doi:10.1039/d4cc06268j

data_7134214
_publ_section_title
;
 Side-on phosphinoboryl platinum(II) complexes.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3728
_journal_page_last               3731
_journal_paper_doi               10.1039/d4cc06268j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C40 H69 B Br N P2 Pt'
_chemical_formula_sum            'C40 H69 B Br N P2 Pt'
_chemical_formula_weight         911.71
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-12 deposited with the CCDC.	2025-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.530(5)
_cell_angle_beta                 78.986(5)
_cell_angle_gamma                68.327(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5156(6)
_cell_length_b                   12.0709(7)
_cell_length_c                   17.3124(12)
_cell_measurement_reflns_used    15654
_cell_measurement_temperature    110
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      1.82
_cell_volume                     2003.8(2)
_computing_cell_refinement
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details
;
 810 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.1815
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.008
_diffrn_reflns_theta_min         1.816
_exptl_absorpt_coefficient_mu    4.606
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.003
_refine_diff_density_max         3.657
_refine_diff_density_min         -2.794
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         9496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0951P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5026
_reflns_number_total             9496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06268j2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7134213--7134220.cif.'
_cod_database_code               7134214
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35), C17(H17), C29(H29), C11(H11), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C16(H16A,H16B), C30(H30A,H30B), C22(H22A,H22B), C36(H36A,
 H36B), C31(H31A,H31B), C24(H24A,H24B), C18(H18A,H18B), C39(H39A,H39B),
 C13(H13A,H13B), C21(H21A,H21B), C34(H34A,H34B), C32(H32A,H32B), C12(H12A,H12B),
  C19(H19A,H19B), C15(H15A,H15B), C28(H28A,H28B), C14(H14A,H14B), C20(H20A,
 H20B), C38(H38A,H38B), C33(H33A,H33B), C37(H37A,H37B), C26(H26A,H26B),
 C27(H27A,H27B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C9(H9), C8(H8), C7(H7)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              34251
_shelx_hkl_checksum              70647
_olex2_submission_special_instructions 'No special instructions were received'