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_7232267
_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 H44 B2 N2 O2 P2 Pt, C6H6'
_chemical_formula_sum            'C52 H50 B2 N2 O2 P2 Pt'
_chemical_formula_weight         1013.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                94.470(3)
_cell_angle_beta                 96.674(4)
_cell_angle_gamma                114.620(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9026(5)
_cell_length_b                   11.8550(5)
_cell_length_c                   21.5121(9)
_cell_measurement_reflns_used    29510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.90
_cell_measurement_theta_min      2.74
_cell_volume                     2257.84(19)
_computing_cell_refinement
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.914
_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_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65840
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         30.975
_diffrn_reflns_theta_min         2.255
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
 Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_recrystallization_method
;
 Diffusion of n-henxane in C6H6 and slow evaporatoin at ambient temperature.
;
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.246
_refine_diff_density_max         0.518
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         13137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0082P)^2^+1.5997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                12617
_reflns_number_total             13137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra00170k2.cif
_cod_data_source_block           wo33wo
_cod_database_code               7232267
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              64132