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_7134216
_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         'C33 H65 B Br N O2 P2 Pt, C6 D6'
_chemical_formula_sum            'C39 H65 B Br D6 N O2 P2 Pt'
_chemical_formula_weight         939.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-01-29 deposited with the CCDC.	2025-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.278(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.0652(15)
_cell_length_b                   10.9573(3)
_cell_length_c                   21.2389(10)
_cell_measurement_reflns_used    10948
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.10
_cell_volume                     8412.7(6)
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_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      220.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.276
_diffrn_reflns_theta_min         1.942
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.7030
_exptl_absorpt_correction_T_min  0.3862
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         11353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+34.8968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10041
_reflns_number_total             11353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06268j2.cif
_cod_data_source_block           2a-CO2
_cod_depositor_comments
'Adding full bibliography for 7134213--7134220.cif.'
_cod_original_formula_sum        'C39 H65 D6 B Br N O2 P2 Pt'
_cod_database_code               7134216
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.720
_shelx_estimated_absorpt_t_min   0.383
_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:
 C27(H27), C15(H15), C21(H21), C9(H9), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C28(H28A,H28B), C32(H32A,H32B), C20(H20A,H20B), C22(H22A,
 H22B), C16(H16A,H16B), C25(H25A,H25B), C29(H29A,H29B), C31(H31A,H31B),
 C19(H19A,H19B), C23(H23A,H23B), C30(H30A,H30B), C24(H24A,H24B), C18(H18A,H18B),
  C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C36(D36), C38(D38), C39(D39), C35(D35), C34(D34), C37(D37)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C),
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              66024
_shelx_hkl_checksum              70380
_olex2_submission_special_instructions 'No special instructions were received'