#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/56/1515628.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_1515628
loop_
_publ_author_name
'Icli, Burcak'
'Sheepwash, Erin'
'Riis-Johannessen, Thomas'
'Schenk, Kurt'
'Filinchuk, Yaroslav'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Dative boron--nitrogen bonds in structural supramolecular chemistry:
 multicomponent assembly of prismatic organic cages
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1719
_journal_paper_doi               10.1039/c1sc00320h
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C144 H84 B6 Cl12 N12 O12'
_chemical_formula_weight         2664.49
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.5417(3)
_cell_length_b                   13.5417(3)
_cell_length_c                   118.223(7)
_cell_measurement_reflns_used    18880
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      47.44
_cell_measurement_theta_min      3.79
_cell_volume                     18775.0(13)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      270(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      ' 396 frames, detector distance = 140 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       100
_diffrn_reflns_limit_l_min       -107
_diffrn_reflns_number            11423
_diffrn_reflns_theta_full        47.02
_diffrn_reflns_theta_max         47.02
_diffrn_reflns_theta_min         3.84
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           1
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  0.7088
_exptl_absorpt_correction_T_min  0.3610
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8172
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.000025(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         1849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1156P)²+17.2304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                1650
_reflns_number_total             1849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00320h.txt
_cod_data_source_block           hex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        18774.9(10)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               1515628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.3583(4) 0.2104(4) 0.96019(4) 0.0525(13) Uani 1 1 d .
C11 C 0.3517(4) 0.2225(3) 0.94697(3) 0.0547(11) Uani 1 1 d .
C12 C 0.4453(4) 0.2541(4) 0.94008(4) 0.0669(13) Uani 1 1 d .
H12 H 0.5155 0.2767 0.9435 0.080 Uiso 1 1 calc R
C13 C 0.4393(4) 0.2535(4) 0.92849(4) 0.0694(13) Uani 1 1 d .
H13 H 0.5048 0.2738 0.9243 0.083 Uiso 1 1 calc R
C14 C 0.3375(4) 0.2232(3) 0.92286(3) 0.0591(12) Uani 1 1 d .
C15 C 0.2423(4) 0.1924(4) 0.92968(4) 0.0696(13) Uani 1 1 d .
H15 H 0.1724 0.1715 0.9263 0.084 Uiso 1 1 calc R
C16 C 0.2497(4) 0.1924(4) 0.94139(4) 0.0691(13) Uani 1 1 d .
H16 H 0.1845 0.1715 0.9457 0.083 Uiso 1 1 calc R
C21 C 0.4381(4) 0.3009(3) 0.97635(3) 0.0532(11) Uani 1 1 d .
C22 C 0.3205(4) 0.2547(3) 0.97722(3) 0.0533(11) Uani 1 1 d .
C23 C 0.2718(4) 0.2570(4) 0.98724(4) 0.0682(13) Uani 1 1 d .
H23 H 0.1937 0.2287 0.9878 0.082 Uiso 1 1 calc R
C24 C 0.3441(5) 0.3039(4) 0.99660(4) 0.0695(13) Uani 1 1 d .
C25 C 0.4602(5) 0.3470(4) 0.99573(4) 0.0662(12) Uani 1 1 d .
C26 C 0.5090(4) 0.3485(3) 0.98544(4) 0.0591(12) Uani 1 1 d .
H26 H 0.5876 0.3809 0.9847 0.071 Uiso 1 1 calc R
O27 O 0.4674(2) 0.2910(2) 0.96556(2) 0.0540(8) Uani 1 1 d .
O28 O 0.2686(2) 0.2099(2) 0.96713(2) 0.0569(8) Uani 1 1 d .
Cl29 Cl 0.28259(13) 0.30382(15) 1.009458(10) 0.1050(7) Uani 1 1 d .
Cl30 Cl 0.54748(12) 0.40145(12) 1.007509(10) 0.0904(6) Uani 1 1 d .
N31 N 0.4351(2) -0.2334(2) 0.96315(2) 0.0450(9) Uani 1 1 d .
C32 C 0.3347(4) -0.2367(3) 0.96314(3) 0.0428(10) Uani 1 1 d .
C33 C 0.3383(3) -0.1257(3) 0.96292(3) 0.0436(10) Uani 1 1 d .
C34 C 0.2397(3) -0.1189(3) 0.96294(3) 0.0507(11) Uani 1 1 d .
H34 H 0.1686 -0.1847 0.9632 0.061 Uiso 1 1 calc R
C35 C 0.2481(3) -0.0141(4) 0.96253(3) 0.0506(11) Uani 1 1 d .
H35 H 0.1816 -0.0101 0.9626 0.061 Uiso 1 1 calc R
N36 N 0.3483(3) 0.0828(3) 0.96205(2) 0.0447(8) Uani 1 1 d .
C37 C 0.4428(4) 0.0756(3) 0.96211(3) 0.0510(11) Uani 1 1 d .
H37 H 0.5129 0.1426 0.9619 0.061 Uiso 1 1 calc R
C38 C 0.4412(3) -0.0258(3) 0.96251(3) 0.0503(11) Uani 1 1 d .
H38 H 0.5091 -0.0273 0.9625 0.060 Uiso 1 1 calc R
C41 C 0.9041(5) 0.4249(5) 0.06730(4) 0.0841(15) Uani 1 1 d .
H41 H 0.9340 0.3762 0.0672 0.101 Uiso 1 1 calc R
C42 C 0.7876(4) 0.3794(4) 0.06726(3) 0.0661(12) Uani 1 1 d .
C43 C 0.7113(4) 0.2572(4) 0.06735(3) 0.0664(12) Uani 1 1 d .
C44 C 0.7500(5) 0.1797(5) 0.06745(4) 0.0883(16) Uani 1 1 d .
H44 H 0.8283 0.2081 0.0675 0.106 Uiso 1 1 calc R
C45 C 0.6795(5) 0.0638(5) 0.06753(5) 0.0901(16) Uani 1 1 d .
H45 H 0.7094 0.0151 0.0677 0.108 Uiso 1 1 calc R
C46 C 0.5648(6) 0.0216(5) 0.06743(5) 0.0984(17) Uani 1 1 d .
H46 H 0.5154 -0.0569 0.0675 0.118 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
-2 0 1 0.1410
0 1 -4 0.1080
1 -1 -4 0.0890
0 0 -1 0.0170
0 0 1 0.0500
0 -2 5 0.1540
-2 2 -5 0.1460
1 0 4 0.0900
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
O28 B1 O27 106.6(3) . .
O28 B1 C11 117.8(4) . .
O27 B1 C11 116.0(3) . .
O28 B1 N36 106.4(3) . .
O27 B1 N36 103.9(3) . .
C11 B1 N36 104.8(3) . .
C12 C11 C16 115.7(4) . .
C12 C11 B1 121.6(4) . .
C16 C11 B1 122.5(4) . .
C13 C12 C11 122.9(4) . .
C12 C13 C14 121.7(4) . .
C13 C14 C15 116.2(4) . .
C13 C14 C14 122.2(5) . 12_556
C15 C14 C14 121.5(5) . 12_556
C16 C15 C14 121.3(4) . .
C15 C16 C11 122.2(4) . .
O27 C21 C26 127.6(4) . .
O27 C21 C22 110.4(4) . .
C26 C21 C22 121.9(4) . .
O28 C22 C23 128.5(4) . .
O28 C22 C21 110.7(3) . .
C23 C22 C21 120.7(4) . .
C22 C23 C24 117.4(4) . .
C25 C24 C23 121.5(4) . .
C25 C24 Cl29 120.7(4) . .
C23 C24 Cl29 117.7(4) . .
C26 C25 C24 120.5(4) . .
C26 C25 Cl30 118.8(4) . .
C24 C25 Cl30 120.6(4) . .
C21 C26 C25 117.8(4) . .
C21 O27 B1 104.0(3) . .
C22 O28 B1 104.3(3) . .
C32 N31 C32 115.1(4) 3_655 .
N31 C32 N31 124.9(3) 2_545 .
N31 C32 C33 118.4(4) 2_545 .
N31 C32 C33 116.7(4) . .
C38 C33 C34 118.1(3) . .
C38 C33 C32 120.2(4) . .
C34 C33 C32 121.7(4) . .
C35 C34 C33 119.1(4) . .
N36 C35 C34 122.6(3) . .
C37 N36 C35 118.0(3) . .
C37 N36 B1 119.4(3) . .
C35 N36 B1 122.4(3) . .
N36 C37 C38 122.8(4) . .
C37 C38 C33 119.3(4) . .
C42 C41 C46 121.2(5) . 2_655
C41 C42 C43 119.1(5) . 2_655
C41 C42 C43 120.9(5) . .
C43 C42 C43 120.0(5) 2_655 .
C44 C43 C42 117.3(5) . 3_665
C44 C43 C42 122.7(5) . .
C42 C43 C42 120.0(5) 3_665 .
C45 C44 C43 123.8(5) . .
C46 C45 C44 118.5(5) . .
C45 C46 C41 120.2(5) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O28 1.462(5) .
B1 O27 1.472(5) .
B1 C11 1.579(6) .
B1 N36 1.680(5) .
C11 C12 1.383(6) .
C11 C16 1.394(6) .
C12 C13 1.373(6) .
C13 C14 1.396(6) .
C14 C15 1.396(6) .
C14 C14 1.467(8) 12_556
C15 C16 1.389(6) .
C21 O27 1.363(4) .
C21 C26 1.369(6) .
C21 C22 1.393(6) .
C22 O28 1.364(5) .
C22 C23 1.364(6) .
C23 C24 1.401(7) .
C24 C25 1.381(7) .
C24 Cl29 1.733(4) .
C25 C26 1.379(6) .
C25 Cl30 1.734(5) .
N31 C32 1.329(4) 3_655
N31 C32 1.338(4) .
C32 N31 1.329(4) 2_545
C32 C33 1.480(5) .
C33 C38 1.375(5) .
C33 C34 1.384(5) .
C34 C35 1.365(5) .
C35 N36 1.336(5) .
N36 C37 1.330(5) .
C37 C38 1.363(5) .
C41 C42 1.377(6) .
C41 C46 1.403(7) 2_655
C42 C43 1.416(6) 2_655
C42 C43 1.448(6) .
C43 C44 1.388(7) .
C43 C42 1.416(6) 3_665
C44 C45 1.370(7) .
C45 C46 1.361(7) .
C46 C41 1.403(7) 3_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139043109
