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_7232270
_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         'C50 H44 B2 N2 O2 P2 Pt, C4 H8 O'
_chemical_formula_sum            'C54 H52 B2 N2 O3 P2 Pt'
_chemical_formula_weight         1055.62
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.8489(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.46771(15)
_cell_length_c                   20.6740(3)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.775
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_computing_cell_refinement
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;
_computing_structure_refinement
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/far, HyPix'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            456256
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        35.000
_diffrn_reflns_theta_max         38.419
_diffrn_reflns_theta_min         2.506
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

 Empirical correction (ABSPACK) includes:
     - Absorption correction using spherical harmonics
     - Frame scaling
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       'fragment of block'
_exptl_crystal_F_000             2128
_exptl_crystal_recrystallization_method
;
 Vapour diffusion of n-pentane into a solution in THF at --40 deg C.
;
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.860
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         24974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+3.1679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21349
_reflns_number_total             24974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra00170k2.cif
_cod_data_source_block           dt4ck2
_cod_original_cell_volume        4620.11(13)
_cod_database_code               7232270
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              12864