#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:57:20 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718930.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_7718930
loop_
_publ_author_name
'Chan, Tek Long'
'Zhang, Jie'
'Xie, Zuowei'
_publ_section_title
;
 Carboranyl diphosphenes: synthesis, structure and reactivity.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10946
_journal_page_last               10955
_journal_paper_doi               10.1039/d5dt01239b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C26 H48 B20 N2 P2'
_chemical_formula_weight         666.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2025-06-13 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                62.5184(12)
_cell_angle_beta                 76.2236(15)
_cell_angle_gamma                77.4227(13)
_cell_formula_units_Z            1
_cell_length_a                   6.8237(4)
_cell_length_b                   12.3750(6)
_cell_length_c                   13.3867(7)
_cell_measurement_reflns_used    342
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     966.35(9)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26208
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         3.098
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0770P)²+1.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3261
_reflns_number_total             3448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01239b2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7718922--7718935.cif.'
_cod_database_code               7718930
_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   0.935
_shelx_estimated_absorpt_t_max   0.960
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
P1 P 0.14325(9) 0.02332(5) 0.48009(5) 0.0319(2) Uani 1 1 d . . . . .
N1 N 0.3201(3) 0.05559(17) 0.28386(17) 0.0361(5) Uani 1 1 d . . . . .
C1 C 0.2026(3) 0.25729(19) 0.24945(18) 0.0291(5) Uani 1 1 d . . . . .
C2 C 0.0863(3) 0.19227(18) 0.38983(18) 0.0271(5) Uani 1 1 d . . . . .
C11 C 0.3138(4) 0.1628(2) 0.2041(2) 0.0328(5) Uani 1 1 d . . . . .
C12 C 0.3931(5) 0.1993(3) 0.0762(2) 0.0546(8) Uani 1 1 d . . . . .
C13 C 0.4675(7) 0.3254(3) 0.0084(3) 0.0810(13) Uani 1 1 d . . . . .
H13A H 0.3606 0.3871 0.0163 0.122 Uiso 1 1 calc R U . . .
H13B H 0.5831 0.3264 0.0370 0.122 Uiso 1 1 calc R U . . .
H13C H 0.5056 0.3418 -0.0706 0.122 Uiso 1 1 calc R U . . .
C14 C 0.2164(8) 0.1969(4) 0.0245(3) 0.0920(14) Uani 1 1 d . . . . .
H14A H 0.1682 0.1181 0.0664 0.138 Uiso 1 1 calc R U . . .
H14B H 0.1079 0.2595 0.0287 0.138 Uiso 1 1 calc R U . . .
H14C H 0.2627 0.2117 -0.0537 0.138 Uiso 1 1 calc R U . . .
C15 C 0.5713(7) 0.1060(3) 0.0596(3) 0.0905(15) Uani 1 1 d . . . . .
H15A H 0.5316 0.0249 0.1008 0.136 Uiso 1 1 calc R U . . .
H15B H 0.6081 0.1251 -0.0201 0.136 Uiso 1 1 calc R U . . .
H15C H 0.6857 0.1097 0.0875 0.136 Uiso 1 1 calc R U . . .
C16 C 0.3824(4) -0.0607(2) 0.2816(2) 0.0378(6) Uani 1 1 d . . . . .
C17 C 0.2458(4) -0.1152(2) 0.2644(2) 0.0466(7) Uani 1 1 d . . . . .
H17A H 0.1201 -0.0723 0.2452 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2978(5) -0.2354(3) 0.2760(3) 0.0547(8) Uani 1 1 d . . . . .
H18A H 0.2067 -0.2725 0.2638 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4811(5) -0.2988(3) 0.3051(3) 0.0584(8) Uani 1 1 d . . . . .
H19A H 0.5157 -0.3785 0.3117 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6143(5) -0.2453(3) 0.3246(3) 0.0581(8) Uani 1 1 d . . . . .
H20A H 0.7391 -0.2890 0.3446 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5649(5) -0.1265(3) 0.3146(3) 0.0486(7) Uani 1 1 d . . . . .
H21A H 0.6544 -0.0913 0.3302 0.058 Uiso 1 1 calc R U . . .
B3 B 0.3006(4) 0.2628(2) 0.3552(2) 0.0351(6) Uani 1 1 d . . . . .
H3 H 0.4480 0.2130 0.3811 0.042 Uiso 1 1 calc R U . . .
B4 B 0.2828(5) 0.3913(3) 0.2221(3) 0.0419(7) Uani 1 1 d . . . . .
H4 H 0.4197 0.4267 0.1617 0.050 Uiso 1 1 calc R U . . .
B5 B 0.0579(5) 0.3900(2) 0.1763(3) 0.0413(7) Uani 1 1 d . . . . .
H5 H 0.0481 0.4249 0.0855 0.050 Uiso 1 1 calc R U . . .
B6 B -0.0598(4) 0.2588(2) 0.2831(2) 0.0344(6) Uani 1 1 d . . . . .
H6 H -0.1428 0.2063 0.2630 0.041 Uiso 1 1 calc R U . . .
B7 B 0.0862(4) 0.2826(2) 0.4541(2) 0.0354(6) Uani 1 1 d . . . . .
H7 H 0.0950 0.2467 0.5451 0.042 Uiso 1 1 calc R U . . .
B8 B 0.2068(5) 0.4103(3) 0.3493(3) 0.0448(7) Uani 1 1 d . . . . .
H8 H 0.2943 0.4586 0.3716 0.054 Uiso 1 1 calc R U . . .
B9 B 0.0564(5) 0.4895(2) 0.2381(3) 0.0474(8) Uani 1 1 d . . . . .
H9 H 0.0452 0.5897 0.1877 0.057 Uiso 1 1 calc R U . . .
B10 B -0.1547(5) 0.4074(3) 0.2754(3) 0.0424(7) Uani 1 1 d . . . . .
H10 H -0.3031 0.4538 0.2489 0.051 Uiso 1 1 calc R U . . .
B11 B -0.1368(4) 0.2811(2) 0.4094(2) 0.0348(6) Uani 1 1 d . . . . .
H11 H -0.2727 0.2451 0.4705 0.042 Uiso 1 1 calc R U . . .
B12 B -0.0623(5) 0.4223(2) 0.3819(3) 0.0413(7) Uani 1 1 d . . . . .
H12 H -0.1498 0.4791 0.4249 0.050 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'
N N 0.0061 0.0033 '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'
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
C2 P1 P1 98.78(8) . 2_556 ?
C11 N1 C16 131.0(2) . . ?
C11 C1 B5 125.5(2) . . ?
C11 C1 B4 126.9(2) . . ?
B5 C1 B4 63.21(17) . . ?
C11 C1 C2 113.73(16) . . ?
B5 C1 C2 109.04(18) . . ?
B4 C1 C2 108.79(18) . . ?
C11 C1 B3 117.05(19) . . ?
B5 C1 B3 113.04(19) . . ?
B4 C1 B3 61.68(16) . . ?
C2 C1 B3 59.74(13) . . ?
C11 C1 B6 114.45(18) . . ?
B5 C1 B6 62.69(16) . . ?
B4 C1 B6 113.84(19) . . ?
C2 C1 B6 59.44(13) . . ?
B3 C1 B6 111.14(18) . . ?
B7 C2 B11 62.44(15) . . ?
B7 C2 B6 113.54(18) . . ?
B11 C2 B6 62.32(15) . . ?
B7 C2 B3 62.78(15) . . ?
B11 C2 B3 113.88(17) . . ?
B6 C2 B3 112.71(17) . . ?
B7 C2 C1 110.22(16) . . ?
B11 C2 C1 110.10(17) . . ?
B6 C2 C1 60.59(14) . . ?
B3 C2 C1 60.43(14) . . ?
B7 C2 P1 114.73(15) . . ?
B11 C2 P1 124.88(15) . . ?
B6 C2 P1 125.99(15) . . ?
B3 C2 P1 109.82(15) . . ?
C1 C2 P1 120.05(14) . . ?
N1 C11 C1 110.8(2) . . ?
N1 C11 C12 126.8(2) . . ?
C1 C11 C12 122.4(2) . . ?
C13 C12 C15 106.4(3) . . ?
C13 C12 C14 108.7(3) . . ?
C15 C12 C14 108.5(3) . . ?
C13 C12 C11 115.6(3) . . ?
C15 C12 C11 110.9(2) . . ?
C14 C12 C11 106.6(3) . . ?
C17 C16 C21 120.0(2) . . ?
C17 C16 N1 119.3(2) . . ?
C21 C16 N1 119.9(2) . . ?
C16 C17 C18 119.4(3) . . ?
C19 C18 C17 120.4(3) . . ?
C18 C19 C20 120.0(3) . . ?
C19 C20 C21 120.6(3) . . ?
C16 C21 C20 119.6(3) . . ?
C2 B3 C1 59.83(13) . . ?
C2 B3 B4 106.28(19) . . ?
C1 B3 B4 58.41(15) . . ?
C2 B3 B8 104.69(19) . . ?
C1 B3 B8 105.13(19) . . ?
B4 B3 B8 59.92(17) . . ?
C2 B3 B7 57.82(14) . . ?
C1 B3 B7 105.83(18) . . ?
B4 B3 B7 107.6(2) . . ?
B8 B3 B7 59.58(16) . . ?
C1 B4 B8 106.41(19) . . ?
C1 B4 B3 59.90(14) . . ?
B8 B4 B3 60.09(17) . . ?
C1 B4 B9 105.2(2) . . ?
B8 B4 B9 60.26(19) . . ?
B3 B4 B9 108.1(2) . . ?
C1 B4 B5 58.20(15) . . ?
B8 B4 B5 107.6(2) . . ?
B3 B4 B5 107.58(19) . . ?
B9 B4 B5 59.47(18) . . ?
C1 B5 B10 106.53(19) . . ?
C1 B5 B9 106.0(2) . . ?
B10 B5 B9 60.60(18) . . ?
C1 B5 B4 58.59(15) . . ?
B10 B5 B4 108.4(2) . . ?
B9 B5 B4 60.07(18) . . ?
C1 B5 B6 59.60(14) . . ?
B10 B5 B6 59.84(16) . . ?
B9 B5 B6 108.2(2) . . ?
B4 B5 B6 107.66(19) . . ?
C2 B6 C1 59.96(13) . . ?
C2 B6 B10 104.96(19) . . ?
C1 B6 B10 104.75(19) . . ?
C2 B6 B11 58.79(14) . . ?
C1 B6 B11 106.81(18) . . ?
B10 B6 B11 59.57(16) . . ?
C2 B6 B5 105.53(18) . . ?
C1 B6 B5 57.72(14) . . ?
B10 B6 B5 59.45(17) . . ?
B11 B6 B5 107.3(2) . . ?
C2 B7 B12 106.2(2) . . ?
C2 B7 B8 106.1(2) . . ?
B12 B7 B8 60.35(17) . . ?
C2 B7 B11 59.32(14) . . ?
B12 B7 B11 60.34(16) . . ?
B8 B7 B11 108.8(2) . . ?
C2 B7 B3 59.40(14) . . ?
B12 B7 B3 108.3(2) . . ?
B8 B7 B3 59.84(16) . . ?
B11 B7 B3 108.61(19) . . ?
B7 B8 B4 108.4(2) . . ?
B7 B8 B3 60.58(16) . . ?
B4 B8 B3 59.99(16) . . ?
B7 B8 B12 59.81(16) . . ?
B4 B8 B12 108.3(2) . . ?
B3 B8 B12 108.45(19) . . ?
B7 B8 B9 107.5(2) . . ?
B4 B8 B9 60.31(18) . . ?
B3 B8 B9 108.1(2) . . ?
B12 B8 B9 59.66(18) . . ?
B12 B9 B5 108.1(2) . . ?
B12 B9 B8 59.96(18) . . ?
B5 B9 B8 107.7(2) . . ?
B12 B9 B4 107.9(2) . . ?
B5 B9 B4 60.46(17) . . ?
B8 B9 B4 59.43(18) . . ?
B12 B9 B10 60.33(18) . . ?
B5 B9 B10 59.60(18) . . ?
B8 B9 B10 107.8(2) . . ?
B4 B9 B10 107.9(2) . . ?
B11 B10 B5 108.83(19) . . ?
B11 B10 B6 60.28(15) . . ?
B5 B10 B6 60.71(16) . . ?
B11 B10 B9 107.9(2) . . ?
B5 B10 B9 59.80(18) . . ?
B6 B10 B9 108.2(2) . . ?
B11 B10 B12 60.01(16) . . ?
B5 B10 B12 107.5(2) . . ?
B6 B10 B12 107.93(19) . . ?
B9 B10 B12 59.37(18) . . ?
C2 B11 B10 105.49(19) . . ?
C2 B11 B7 58.24(14) . . ?
B10 B11 B7 108.0(2) . . ?
C2 B11 B12 104.91(19) . . ?
B10 B11 B12 60.60(17) . . ?
B7 B11 B12 59.70(16) . . ?
C2 B11 B6 58.89(14) . . ?
B10 B11 B6 60.15(16) . . ?
B7 B11 B6 107.31(19) . . ?
B12 B11 B6 108.3(2) . . ?
B7 B12 B9 108.1(2) . . ?
B7 B12 B8 59.84(17) . . ?
B9 B12 B8 60.37(19) . . ?
B7 B12 B11 59.96(15) . . ?
B9 B12 B11 108.1(2) . . ?
B8 B12 B11 108.05(19) . . ?
B7 B12 B10 107.27(19) . . ?
B9 B12 B10 60.30(18) . . ?
B8 B12 B10 108.1(2) . . ?
B11 B12 B10 59.39(16) . . ?
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
P1 C2 1.876(2) . ?
P1 P1 2.0372(12) 2_556 ?
N1 C11 1.262(3) . ?
N1 C16 1.421(3) . ?
C1 C11 1.537(3) . ?
C1 B5 1.703(3) . ?
C1 B4 1.710(3) . ?
C1 C2 1.726(3) . ?
C1 B3 1.737(4) . ?
C1 B6 1.737(3) . ?
C2 B7 1.696(3) . ?
C2 B11 1.715(3) . ?
C2 B6 1.717(3) . ?
C2 B3 1.725(3) . ?
C11 C12 1.543(3) . ?
C12 C13 1.528(4) . ?
C12 C15 1.535(5) . ?
C12 C14 1.538(6) . ?
C16 C17 1.377(4) . ?
C16 C21 1.378(4) . ?
C17 C18 1.394(4) . ?
C18 C19 1.362(5) . ?
C19 C20 1.366(5) . ?
C20 C21 1.385(4) . ?
B3 B4 1.767(4) . ?
B3 B8 1.769(4) . ?
B3 B7 1.782(4) . ?
B4 B8 1.766(5) . ?
B4 B9 1.781(5) . ?
B4 B5 1.789(4) . ?
B5 B10 1.767(5) . ?
B5 B9 1.771(4) . ?
B5 B6 1.790(4) . ?
B6 B10 1.774(4) . ?
B6 B11 1.776(4) . ?
B7 B12 1.764(4) . ?
B7 B8 1.764(4) . ?
B7 B11 1.768(4) . ?
B8 B12 1.773(4) . ?
B8 B9 1.781(5) . ?
B9 B12 1.768(5) . ?
B9 B10 1.785(4) . ?
B10 B11 1.764(4) . ?
B10 B12 1.785(4) . ?
B11 B12 1.775(4) . ?
