#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:46:29 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706366.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_7706366
loop_
_publ_author_name
'Brunecker, Carina'
'Arrowsmith, Merle'
'Müssig, Jonas H'
'Böhnke, Julian'
'Stoy, Andreas'
'Heß, Merlin'
'Hofmann, Alexander'
'Lenczyk, Carsten'
'Lichtenberg, Crispin'
'Ramler, Jacqueline'
'Rempel, Anna'
'Braunschweig, Holger'
_publ_section_title
;
 Synthesis and characterisation of boranediyl- and diboranediyl-bridged
 diplatinum A-frame complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3506
_journal_page_last               3515
_journal_paper_doi               10.1039/d0dt03855e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C20 H41 B Cl2 P4 Pt2, 2(C6 H4 F2)'
_chemical_formula_sum            'C32 H49 B Cl2 F4 P4 Pt2'
_chemical_formula_weight         1105.48
_chemical_name_systematic        4-Cl(Dur)
_chemical_properties_physical
'Air-sensitive,Moisture-sensitive,Heat-sensitive,slowly decomposes in solution'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.836(4)
_cell_length_b                   22.892(8)
_cell_length_c                   14.199(5)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.29
_cell_volume                     3847(2)
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (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                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_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  0.0356
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33249
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.779
_diffrn_reflns_theta_min         1.779
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    7.611
_exptl_absorpt_correction_T_max  0.5183
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: difluorobenzene/pentane'
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0180
_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/[σ²(Fo²)+(0.0190P)²+2.6260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3562
_reflns_number_total             4105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03855e2.cif
_cod_data_source_block           cl137_cb021
_cod_depositor_comments
'Adding full bibliography for 7706356--7706368.cif.'
_cod_database_code               7706366
_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   0.475
_shelx_estimated_absorpt_t_max   0.520
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.59282(2) 0.33592(2) 0.67394(2) 0.01013(4) Uani 1 1 d . . . . .
Cl1 Cl 0.69645(6) 0.25470(3) 0.59011(5) 0.01944(15) Uani 1 1 d . . . . .
P1 P 0.47519(6) 0.35581(3) 0.55213(5) 0.01230(15) Uani 1 1 d . . . . .
P2 P 0.30046(6) 0.31254(3) 0.69549(5) 0.01340(15) Uani 1 1 d . . . . .
F1 F 0.24120(16) 0.49367(8) 0.51916(14) 0.0372(5) Uani 1 1 d . . . . .
F2 F 0.06365(18) 0.46693(9) 0.62878(15) 0.0434(6) Uani 1 1 d . . . . .
C4 C 0.5000 0.58593(16) 0.7500 0.0164(9) Uani 1 2 d S T P . .
H4 H 0.5000 0.6274 0.7500 0.020 Uiso 1 2 calc R U P . .
C7 C 0.4830(3) 0.30604(12) 0.45302(19) 0.0189(6) Uani 1 1 d . . . . .
H7A H 0.5572 0.3095 0.4230 0.028 Uiso 1 1 calc R U . . .
H7B H 0.4239 0.3159 0.4074 0.028 Uiso 1 1 calc R U . . .
H7C H 0.4720 0.2659 0.4752 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3261(2) 0.35490(12) 0.58796(19) 0.0152(6) Uani 1 1 d . . . . .
H9A H 0.3006 0.3956 0.5982 0.018 Uiso 1 1 calc R U . . .
H9B H 0.2804 0.3382 0.5362 0.018 Uiso 1 1 calc R U . . .
B1 B 0.5000 0.39343(19) 0.7500 0.0105(9) Uani 1 2 d S T P . .
C5 C 0.7149(3) 0.46676(12) 0.7226(2) 0.0187(6) Uani 1 1 d . . . . .
H5A H 0.7560 0.4874 0.6728 0.028 Uiso 1 1 calc R U . . .
H5B H 0.7038 0.4259 0.7041 0.028 Uiso 1 1 calc R U . . .
H5C H 0.7585 0.4683 0.7812 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1712(3) 0.58934(14) 0.4954(2) 0.0249(7) Uani 1 1 d . . . . .
H17 H 0.2337 0.5986 0.4562 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6012(2) 0.55701(12) 0.73941(18) 0.0142(6) Uani 1 1 d . . . . .
C2 C 0.6018(2) 0.49533(12) 0.73752(18) 0.0135(6) Uani 1 1 d . . . . .
C12 C 0.1618(3) 0.53512(14) 0.5356(2) 0.0235(7) Uani 1 1 d . . . . .
C8 C 0.4908(3) 0.42718(11) 0.49988(19) 0.0167(6) Uani 1 1 d . . . . .
H8A H 0.4852 0.4571 0.5490 0.025 Uiso 1 1 calc R U . . .
H8B H 0.4310 0.4333 0.4532 0.025 Uiso 1 1 calc R U . . .
H8C H 0.5647 0.4299 0.4691 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3267(3) 0.23797(12) 0.6597(2) 0.0208(7) Uani 1 1 d . . . . .
H10A H 0.4069 0.2333 0.6442 0.031 Uiso 1 1 calc R U . . .
H10B H 0.2807 0.2288 0.6042 0.031 Uiso 1 1 calc R U . . .
H10C H 0.3067 0.2114 0.7112 0.031 Uiso 1 1 calc R U . . .
C1 C 0.5000 0.46339(16) 0.7500 0.0102(8) Uani 1 2 d S T P . .
C13 C 0.0713(3) 0.52166(15) 0.5921(2) 0.0285(8) Uani 1 1 d . . . . .
C16 C 0.0884(3) 0.63018(15) 0.5132(3) 0.0354(9) Uani 1 1 d . . . . .
H16 H 0.0932 0.6679 0.4855 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1487(3) 0.31662(14) 0.7086(2) 0.0243(7) Uani 1 1 d . . . . .
H11A H 0.1248 0.2914 0.7607 0.036 Uiso 1 1 calc R U . . .
H11B H 0.1123 0.3036 0.6502 0.036 Uiso 1 1 calc R U . . .
H11C H 0.1266 0.3570 0.7219 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7083(3) 0.59246(12) 0.7273(2) 0.0216(7) Uani 1 1 d . . . . .
H6A H 0.7391 0.5859 0.6641 0.032 Uiso 1 1 calc R U . . .
H6B H 0.7639 0.5804 0.7746 0.032 Uiso 1 1 calc R U . . .
H6C H 0.6911 0.6340 0.7355 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0096(3) 0.56201(17) 0.6113(3) 0.0386(9) Uani 1 1 d . . . . .
H14 H -0.0709 0.5527 0.6518 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0014(3) 0.61661(17) 0.5709(3) 0.0438(10) Uani 1 1 d . . . . .
H15 H -0.0580 0.6451 0.5830 0.053 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0480
0.00 1.00 1.00 0.0530
-1.00 -1.00 0.00 0.0110
1.00 1.00 0.00 0.0530
1.00 1.00 -1.00 0.0600
1.00 0.00 1.00 0.0620
-1.00 0.00 1.00 0.0150
1.00 0.00 -1.00 0.0560
-1.00 1.00 0.00 0.0070
1.00 -1.00 0.00 0.0400
0.00 -1.00 1.00 0.0350
0.00 1.00 -1.00 0.0600
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
_geom_angle_publ_flag
B1 Pt1 P1 86.74(3) . . ?
B1 Pt1 P2 91.10(4) . 3_656 ?
P1 Pt1 P2 175.19(3) . 3_656 ?
B1 Pt1 Cl1 173.11(9) . . ?
P1 Pt1 Cl1 94.97(3) . . ?
P2 Pt1 Cl1 86.68(3) 3_656 . ?
B1 Pt1 Pt1 40.52(9) . 3_656 ?
P1 Pt1 Pt1 95.56(3) . 3_656 ?
P2 Pt1 Pt1 80.04(3) 3_656 3_656 ?
Cl1 Pt1 Pt1 132.59(2) . 3_656 ?
C8 P1 C7 104.17(13) . . ?
C8 P1 C9 102.86(14) . . ?
C7 P1 C9 104.88(14) . . ?
C8 P1 Pt1 115.65(10) . . ?
C7 P1 Pt1 115.78(10) . . ?
C9 P1 Pt1 112.11(9) . . ?
C10 P2 C11 104.37(15) . . ?
C10 P2 C9 103.67(13) . . ?
C11 P2 C9 102.87(14) . . ?
C10 P2 Pt1 110.56(10) . 3_656 ?
C11 P2 Pt1 116.72(11) . 3_656 ?
C9 P2 Pt1 117.12(10) . 3_656 ?
C3 C4 C3 122.5(4) . 3_656 ?
C3 C4 H4 118.7 . . ?
C3 C4 H4 118.7 3_656 . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C9 P1 113.33(15) . . ?
P2 C9 H9A 108.9 . . ?
P1 C9 H9A 108.9 . . ?
P2 C9 H9B 108.9 . . ?
P1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C1 B1 Pt1 130.52(9) . 3_656 ?
C1 B1 Pt1 130.52(9) . . ?
Pt1 B1 Pt1 98.96(18) 3_656 . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C17 C16 118.7(3) . . ?
C12 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 C6 118.9(3) . . ?
C2 C3 C6 122.0(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C5 116.2(2) . . ?
C1 C2 C5 123.3(3) . . ?
F1 C12 C17 120.4(3) . . ?
F1 C12 C13 118.9(3) . . ?
C17 C12 C13 120.6(3) . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C1 C2 118.0(3) 3_656 . ?
C2 C1 B1 120.98(17) 3_656 . ?
C2 C1 B1 120.98(17) . . ?
C14 C13 F2 120.2(3) . . ?
C14 C13 C12 121.0(3) . . ?
F2 C13 C12 118.9(3) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 B1 2.027(3) . ?
Pt1 P1 2.2666(9) . ?
Pt1 P2 2.3063(9) 3_656 ?
Pt1 Cl1 2.5255(9) . ?
Pt1 Pt1 3.0810(8) 3_656 ?
P1 C8 1.804(3) . ?
P1 C7 1.813(3) . ?
P1 C9 1.836(3) . ?
P2 C10 1.808(3) . ?
P2 C11 1.809(3) . ?
P2 C9 1.834(3) . ?
P2 Pt1 2.3063(9) 3_656 ?
F1 C12 1.356(3) . ?
F2 C13 1.360(4) . ?
C4 C3 1.377(3) . ?
C4 C3 1.377(3) 3_656 ?
C4 H4 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
B1 C1 1.602(5) . ?
B1 Pt1 2.026(3) 3_656 ?
C5 C2 1.505(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C17 C12 1.370(4) . ?
C17 C16 1.378(5) . ?
C17 H17 0.9500 . ?
C3 C2 1.412(4) . ?
C3 C6 1.515(4) . ?
C2 C1 1.420(3) . ?
C12 C13 1.374(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 C2 1.420(3) 3_656 ?
C13 C14 1.358(5) . ?
C16 C15 1.378(5) . ?
C16 H16 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
