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#$Date: 2019-11-26 07:14:43 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/30/4133076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4133076
loop_
_publ_author_name
'Muessig, Jonas H.'
'Prieschl, Dominic'
'Deißenberger, Andrea'
'Dewhurst, Rian D.'
'Dietz, Maximilian'
'Jiménez-Halla, J Oscar C'
'Trumpp, Alexandra'
'Wang, Sunewang R.'
'Brunecker, Carina'
'Haefner, Alena'
'Gärtner, Annalena'
'Thiess, Torsten'
'Böhnke, Julian'
'Radacki, Krzysztof'
'Bertermann, Rüdiger'
'Marder, Todd B.'
'Braunschweig, Holger'
_publ_section_title
;
 Reactivity of Tetrahalo- and Difluorodiboranes(4) toward Lewis Basic
 Platinum(0): Bis(boryl), Borylborato, and Doubly Boryl-Bridged Platinum
 Complexes.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13056
_journal_page_last               13063
_journal_paper_doi               10.1021/jacs.8b08428
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C35 H26 B2 Cl2'
_chemical_formula_sum            'C35 H26 B2 Cl2'
_chemical_formula_weight         539.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.525(8)
_cell_length_b                   8.667(4)
_cell_length_c                   18.103(5)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.35
_cell_volume                     2749.6(19)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38435
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.725
_diffrn_reflns_theta_min         2.250
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0110(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+1.4797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2546
_reflns_number_total             2924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b08428_si_011.cif
_cod_data_source_block           B2Cl2An2
_cod_original_cell_volume        2749(2)
_cod_database_code               4133076
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cl1 Cl 0.32658(2) 0.33932(5) 0.35102(2) 0.03327(14) Uani 1 1 d . . .
C1 C 0.36101(7) 0.57243(14) 0.45723(6) 0.0147(2) Uani 1 1 d . . .
B1 B 0.29745(8) 0.48518(16) 0.41373(7) 0.0169(3) Uani 1 1 d . . .
C2 C 0.40167(7) 0.69328(14) 0.42264(6) 0.0148(2) Uani 1 1 d . . .
C3 C 0.38170(7) 0.74978(14) 0.35095(6) 0.0179(3) Uani 1 1 d . . .
H3 H 0.3401 0.7044 0.3253 0.022 Uiso 1 1 calc R U .
C5 C 0.48434(8) 0.93579(15) 0.35554(7) 0.0212(3) Uani 1 1 d . . .
H5 H 0.5117 1.0172 0.3325 0.025 Uiso 1 1 calc R U .
C4 C 0.42114(8) 0.86732(15) 0.31879(7) 0.0211(3) Uani 1 1 d . . .
H4 H 0.4063 0.9038 0.2714 0.025 Uiso 1 1 calc R U .
C7 C 0.46472(7) 0.76451(13) 0.45997(6) 0.0154(2) Uani 1 1 d . . .
C6 C 0.50574(7) 0.88515(14) 0.42351(7) 0.0188(3) Uani 1 1 d . . .
H6 H 0.5486 0.9306 0.4472 0.023 Uiso 1 1 calc R U .
C9 C 0.44234(7) 0.60197(13) 0.56744(6) 0.0151(2) Uani 1 1 d . . .
C8 C 0.48402(7) 0.71584(14) 0.53087(6) 0.0154(3) Uani 1 1 d . . .
H8 H 0.5266 0.7613 0.5549 0.019 Uiso 1 1 calc R U .
C10 C 0.45973(7) 0.55681(15) 0.64140(7) 0.0182(3) Uani 1 1 d . . .
H10 H 0.5007 0.6053 0.6668 0.022 Uiso 1 1 calc R U .
C11 C 0.41846(7) 0.44520(16) 0.67605(7) 0.0216(3) Uani 1 1 d . . .
H11 H 0.4305 0.4171 0.7254 0.026 Uiso 1 1 calc R U .
C12 C 0.35734(8) 0.37028(16) 0.63879(7) 0.0220(3) Uani 1 1 d . . .
H12 H 0.3291 0.2920 0.6633 0.026 Uiso 1 1 calc R U .
C13 C 0.33907(7) 0.40982(15) 0.56834(7) 0.0184(3) Uani 1 1 d . . .
H13 H 0.2984 0.3580 0.5441 0.022 Uiso 1 1 calc R U .
C14 C 0.38001(7) 0.52806(13) 0.52993(6) 0.0148(2) Uani 1 1 d . . .
C1_1 C 0.2500 1.0000 0.56113(11) 0.0231(4) Uani 1 2 d S T P
C2_1 C 0.30101(8) 0.90865(15) 0.60052(8) 0.0253(3) Uani 1 1 d . . .
H2_1 H 0.3364 0.8457 0.5746 0.030 Uiso 1 1 calc R U .
C3_1 C 0.30103(8) 0.90819(17) 0.67703(9) 0.0310(3) Uani 1 1 d . . .
H3_1 H 0.3361 0.8448 0.7032 0.037 Uiso 1 1 calc R U .
C4_1 C 0.2500 1.0000 0.71544(12) 0.0331(5) Uani 1 2 d S T P
H4_1 H 0.2500 1.0000 0.7679 0.040 Uiso 1 2 calc R U P
C5_1 C 0.2500 1.0000 0.47809(13) 0.0427(6) Uani 1 2 d S T P
H5A_1 H 0.2101 1.0696 0.4600 0.064 Uiso 0.5 1 calc R U P
H5B_1 H 0.2402 0.8953 0.4600 0.064 Uiso 0.5 1 calc R U P
H5C_1 H 0.2998 1.0351 0.4600 0.064 Uiso 0.5 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C14 C1 C2 119.76(11) . .
C14 C1 B1 120.49(11) . .
C2 C1 B1 119.72(11) . .
C1 B1 B1 129.18(12) . 2_565
C1 B1 Cl1 117.59(9) . .
B1 B1 Cl1 113.15(9) 2_565 .
C1 C2 C3 122.17(11) . .
C1 C2 C7 119.90(11) . .
C3 C2 C7 117.92(11) . .
C4 C3 C2 121.32(12) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C6 C5 C4 120.25(12) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C3 C4 C5 120.50(12) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C8 C7 C6 121.64(11) . .
C8 C7 C2 119.39(11) . .
C6 C7 C2 118.97(11) . .
C5 C6 C7 121.01(12) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C9 C10 121.82(11) . .
C8 C9 C14 119.29(11) . .
C10 C9 C14 118.90(11) . .
C7 C8 C9 121.63(11) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C11 C10 C9 120.90(12) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 120.40(12) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 120.48(12) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 121.23(12) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C1 C14 C13 122.01(11) . .
C1 C14 C9 119.92(11) . .
C13 C14 C9 118.07(11) . .
C2_1 C1_1 C2_1 118.31(18) 2_575 .
C2_1 C1_1 C5_1 120.84(9) 2_575 .
C2_1 C1_1 C5_1 120.84(9) . .
C3_1 C2_1 C1_1 120.96(14) . .
C3_1 C2_1 H2_1 119.5 . .
C1_1 C2_1 H2_1 119.5 . .
C4_1 C3_1 C2_1 120.03(14) . .
C4_1 C3_1 H3_1 120.0 . .
C2_1 C3_1 H3_1 120.0 . .
C3_1 C4_1 C3_1 119.7(2) . 2_575
C3_1 C4_1 H4_1 120.2 . .
C3_1 C4_1 H4_1 120.2 2_575 .
C1_1 C5_1 H5A_1 109.5 . .
C1_1 C5_1 H5B_1 109.5 . .
H5A_1 C5_1 H5B_1 109.5 . .
C1_1 C5_1 H5C_1 109.5 . .
H5A_1 C5_1 H5C_1 109.5 . .
H5B_1 C5_1 H5C_1 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 B1 1.7740(15) .
C1 C14 1.4109(17) .
C1 C2 1.4130(17) .
C1 B1 1.5597(18) .
B1 B1 1.683(3) 2_565
C2 C3 1.4306(17) .
C2 C7 1.4348(17) .
C3 C4 1.3617(18) .
C3 H3 0.9500 .
C5 C6 1.3593(19) .
C5 C4 1.4217(19) .
C5 H5 0.9500 .
C4 H4 0.9500 .
C7 C8 1.3928(17) .
C7 C6 1.4302(17) .
C6 H6 0.9500 .
C9 C8 1.3948(17) .
C9 C10 1.4279(17) .
C9 C14 1.4369(17) .
C8 H8 0.9500 .
C10 C11 1.3610(18) .
C10 H10 0.9500 .
C11 C12 1.4226(19) .
C11 H11 0.9500 .
C12 C13 1.3589(18) .
C12 H12 0.9500 .
C13 C14 1.4313(17) .
C13 H13 0.9500 .
C1_1 C2_1 1.3908(17) 2_575
C1_1 C2_1 1.3908(17) .
C1_1 C5_1 1.503(3) .
C2_1 C3_1 1.385(2) .
C2_1 H2_1 0.9500 .
C3_1 C4_1 1.384(2) .
C3_1 H3_1 0.9500 .
C4_1 C3_1 1.384(2) 2_575
C4_1 H4_1 0.9500 .
C5_1 H5A_1 0.9800 .
C5_1 H5B_1 0.9800 .
C5_1 H5C_1 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C14 C1 B1 B1 86.08(17) . 2_565
C2 C1 B1 B1 -96.14(14) . 2_565
C14 C1 B1 Cl1 -97.51(12) . .
C2 C1 B1 Cl1 80.27(14) . .
C14 C1 C2 C3 -175.87(11) . .
B1 C1 C2 C3 6.34(17) . .
C14 C1 C2 C7 3.42(17) . .
B1 C1 C2 C7 -174.37(11) . .
C1 C2 C3 C4 179.39(12) . .
C7 C2 C3 C4 0.09(17) . .
C2 C3 C4 C5 0.93(19) . .
C6 C5 C4 C3 -0.44(19) . .
C1 C2 C7 C8 -1.50(17) . .
C3 C2 C7 C8 177.82(11) . .
C1 C2 C7 C6 179.13(11) . .
C3 C2 C7 C6 -1.54(16) . .
C4 C5 C6 C7 -1.07(19) . .
C8 C7 C6 C5 -177.29(12) . .
C2 C7 C6 C5 2.06(18) . .
C6 C7 C8 C9 177.70(11) . .
C2 C7 C8 C9 -1.65(17) . .
C10 C9 C8 C7 -177.03(11) . .
C14 C9 C8 C7 2.79(17) . .
C8 C9 C10 C11 -179.86(12) . .
C14 C9 C10 C11 0.32(18) . .
C9 C10 C11 C12 0.51(19) . .
C10 C11 C12 C13 -0.4(2) . .
C11 C12 C13 C14 -0.5(2) . .
C2 C1 C14 C13 177.96(11) . .
B1 C1 C14 C13 -4.26(17) . .
C2 C1 C14 C9 -2.28(17) . .
B1 C1 C14 C9 175.50(11) . .
C12 C13 C14 C1 -178.91(12) . .
C12 C13 C14 C9 1.32(18) . .
C8 C9 C14 C1 -0.81(17) . .
C10 C9 C14 C1 179.02(11) . .
C8 C9 C14 C13 178.97(11) . .
C10 C9 C14 C13 -1.21(17) . .
C2_1 C1_1 C2_1 C3_1 0.14(9) 2_575 .
C5_1 C1_1 C2_1 C3_1 -179.87(9) . .
C1_1 C2_1 C3_1 C4_1 -0.27(19) . .
C2_1 C3_1 C4_1 C3_1 0.13(9) . 2_575
