Exploring unsymmetrical diboranes(4) as boryl ligand precursors: platinum(ii) bis-boryl complexes
Drescher (née Oschmann), Wiebke; Borner, Corinna; Tindall, Daniel J.; Kleeberg, Christian; RSC Advances 9 (2019) 3900–; doi:10.1039/C9RA00170K

data_7232263
_publ_section_title
;
 Exploring unsymmetrical diboranes(4) as boryl ligand precursors:
 platinum(ii) bis-boryl complexes
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              3900
_journal_paper_doi               10.1039/C9RA00170K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety
'C46 H52 B2 N2 O2 P2 Pt, C4 H8 O, 0.5 (C4 H8 O)'
_chemical_formula_sum            'C52 H64 B2 N2 O3.5 P2 Pt'
_chemical_formula_weight         1051.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.612(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1260(3)
_cell_length_b                   12.8989(3)
_cell_length_c                   29.1381(6)
_cell_measurement_reflns_used    28392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.47
_cell_volume                     4849.02(19)
_computing_cell_refinement
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;
_computing_structure_refinement
;
 SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_detector_type            EOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1785
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            29889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.999
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.233
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             2144
_exptl_crystal_recrystallization_method
;
 Diffusion of n-pentane into a solution in THF at -40 deg C.
;
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.305
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         29889
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.791
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0111P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                17184
_reflns_number_total             29889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra00170k2.cif
_cod_data_source_block           wo39wo
_cod_original_formula_sum        'C52 H64 B2 N2 O3.50 P2 Pt'
_cod_database_code               7232263
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              78191