#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343347.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_4343347
loop_
_publ_author_name
'Zhang, De-Xiang'
'Liu, Juan'
'Zhang, Hai-Xia'
'Wen, Tian'
'Zhang, Jian'
_publ_section_title
;
 A Rational Strategy To Construct a Neutral Boron Imidazolate Framework
 with Encapsulated Small-Size Au-Pd Nanoparticles for Catalysis.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6069
_journal_page_last               6071
_journal_paper_doi               10.1021/acs.inorgchem.5b00826
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C13 H12 B Cd N8 O5'
_chemical_formula_weight         483.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.570(4)
_cell_angle_beta                 97.708(5)
_cell_angle_gamma                110.100(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0162(7)
_cell_length_b                   10.7479(7)
_cell_length_c                   10.8068(4)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3980
_cell_measurement_theta_min      3.0760
_cell_volume                     956.61(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6080
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94810
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.559
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.559
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1356P)²+4.5761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2921
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00826_si_002.cif
_cod_data_source_block           BIF-39-Cd
_cod_depositor_comments
'Adding full bibliography for 4343344--4343348.cif.'
_cod_original_cell_volume        956.61(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343347
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
CU1 Cd 0.70569(3) 0.24814(3) -0.31225(3) 0.02438(13) Uani 1 1 d .
O1 O 0.6802(4) 0.0293(3) -0.3955(3) 0.0341(7) Uani 1 1 d .
O2 O 0.5551(4) -0.1313(3) -0.5665(3) 0.0386(8) Uani 1 1 d .
N1 N 0.9732(4) 0.3271(4) -0.2223(4) 0.0311(8) Uani 1 1 d .
N2 N 1.2199(4) 0.4792(3) -0.1833(3) 0.0233(7) Uani 1 1 d .
N3 N 1.3074(4) 0.6723(3) -0.2964(3) 0.0250(7) Uani 1 1 d .
N7 N 1.4087(4) 0.7035(4) -0.0614(3) 0.0278(8) Uani 1 1 d .
C1 C 1.0581(6) 0.3072(5) -0.1167(4) 0.0355(10) Uani 1 1 d .
H1A H 1.0178 0.2416 -0.0691 0.043 Uiso 1 1 calc R
C2 C 1.2094(5) 0.3984(5) -0.0934(4) 0.0345(10) Uani 1 1 d .
H2A H 1.2922 0.4057 -0.0281 0.041 Uiso 1 1 calc R
C3 C 1.0738(5) 0.4302(4) -0.2585(4) 0.0269(9) Uani 1 1 d .
H3A H 1.0467 0.4655 -0.3285 0.032 Uiso 1 1 calc R
C4 C 1.2189(6) 0.7537(5) -0.2876(5) 0.0360(11) Uani 1 1 d .
H4A H 1.1944 0.7906 -0.2139 0.043 Uiso 1 1 calc R
C6 C 1.3121(5) 0.6445(5) -0.4204(4) 0.0300(9) Uani 1 1 d .
H6A H 1.3649 0.5906 -0.4527 0.036 Uiso 1 1 calc R
C7 C 1.5141(5) 0.4455(5) -0.2418(4) 0.0310(10) Uani 1 1 d .
H7A H 1.4335 0.3684 -0.2307 0.037 Uiso 1 1 calc R
C11 C 1.5497(7) 0.8091(6) -0.0062(5) 0.0517(15) Uani 1 1 d .
H11A H 1.6422 0.8375 -0.0407 0.062 Uiso 1 1 calc R
C13 C 0.5679(5) -0.0290(4) -0.4884(4) 0.0270(9) Uani 1 1 d .
B1 B 1.3630(6) 0.6071(5) -0.1914(4) 0.0241(9) Uani 1 1 d .
C5 C 1.1740(6) 0.7697(5) -0.4083(5) 0.0399(11) Uani 1 1 d .
H5A H 1.1116 0.8194 -0.4307 0.048 Uiso 1 1 calc R
C9 C 1.6464(6) 0.6517(5) -0.2504(5) 0.0407(12) Uani 1 1 d .
H9A H 1.6771 0.7440 -0.2479 0.049 Uiso 1 1 calc R
N5 N 1.5050(4) 0.5690(3) -0.2237(3) 0.0243(7) Uani 1 1 d .
C10 C 1.3129(6) 0.7016(5) 0.0235(4) 0.0350(11) Uani 1 1 d .
H10A H 1.2084 0.6391 0.0112 0.042 Uiso 1 1 calc R
C8 C 1.7330(6) 0.5761(5) -0.2808(5) 0.0410(11) Uani 1 1 d .
H8A H 1.8345 0.6081 -0.3014 0.049 Uiso 1 1 calc R
C12 C 1.5299(7) 0.8638(6) 0.1066(5) 0.0510(15) Uani 1 1 d .
N4 N 1.2343(5) 0.7016(4) -0.4917(3) 0.0341(9) Uani 1 1 d .
N6 N 1.6474(5) 0.4445(4) -0.2765(4) 0.0339(9) Uani 1 1 d .
N8 N 1.3804(5) 0.7964(4) 0.1259(4) 0.0367(9) Uani 1 1 d .
O5 O 0.0457(9) 0.0251(8) 0.3203(8) 0.137(3) Uani 1 1 d .
O4 O 1.1708(8) 0.1864(9) -0.4233(8) 0.148(4) Uani 1 1 d .
O3 O 0.0397(17) 0.9273(13) 0.9079(13) 0.221(5) Uani 1 1 d .
H12A H 1.599(9) 0.932(7) 0.160(7) 0.07(2) Uiso 1 1 d .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 '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'
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
N1 CU1 N8 94.49(14) . 2_765
N1 CU1 O1 97.40(12) . .
N8 CU1 O1 96.84(13) 2_765 .
N1 CU1 N4 91.28(14) . 2_764
N8 CU1 N4 173.29(14) 2_765 2_764
O1 CU1 N4 85.80(13) . 2_764
N1 CU1 N6 101.51(14) . 1_455
N8 CU1 N6 86.81(14) 2_765 1_455
O1 CU1 N6 160.40(12) . 1_455
N4 CU1 N6 88.68(14) 2_764 1_455
N1 CU1 O2 167.22(13) . 2_654
N8 CU1 O2 91.94(13) 2_765 2_654
O1 CU1 O2 70.84(11) . 2_654
N4 CU1 O2 83.07(14) 2_764 2_654
N6 CU1 O2 89.85(12) 1_455 2_654
C13 O1 CU1 114.6(3) . .
C13 O2 CU1 114.0(3) . 2_654
C3 N1 C1 105.8(4) . .
C3 N1 CU1 119.4(3) . .
C1 N1 CU1 133.6(3) . .
C3 N2 C2 105.1(3) . .
C3 N2 B1 126.3(3) . .
C2 N2 B1 128.4(3) . .
C6 N3 C4 105.8(4) . .
C6 N3 B1 126.7(4) . .
C4 N3 B1 126.8(4) . .
C10 N7 C11 104.2(4) . .
C10 N7 B1 125.9(4) . .
C11 N7 B1 129.8(4) . .
C2 C1 N1 108.7(4) . .
C2 C1 H1A 125.7 . .
N1 C1 H1A 125.7 . .
C1 C2 N2 107.8(4) . .
C1 C2 H2A 126.1 . .
N2 C2 H2A 126.1 . .
N1 C3 N2 112.5(4) . .
N1 C3 H3A 123.7 . .
N2 C3 H3A 123.7 . .
C5 C4 N3 106.5(4) . .
C5 C4 H4A 126.7 . .
N3 C4 H4A 126.7 . .
N4 C6 N3 113.1(4) . .
N4 C6 H6A 123.4 . .
N3 C6 H6A 123.4 . .
N6 C7 N5 113.5(4) . .
N6 C7 H7A 123.2 . .
N5 C7 H7A 123.2 . .
C12 C11 N7 107.6(5) . .
C12 C11 H11A 126.2 . .
N7 C11 H11A 126.2 . .
O1 C13 O2 125.1(4) . .
O1 C13 C13 118.2(5) . 2_654
O2 C13 C13 116.7(4) . 2_654
N3 B1 N7 110.2(4) . .
N3 B1 N5 109.1(3) . .
N7 B1 N5 111.8(3) . .
N3 B1 N2 108.4(3) . .
N7 B1 N2 106.9(3) . .
N5 B1 N2 110.3(3) . .
C4 C5 N4 109.9(4) . .
C4 C5 H5A 125.0 . .
N4 C5 H5A 125.0 . .
C8 C9 N5 108.3(4) . .
C8 C9 H9A 125.9 . .
N5 C9 H9A 125.9 . .
C7 N5 C9 104.1(4) . .
C7 N5 B1 128.0(4) . .
C9 N5 B1 127.6(4) . .
N8 C10 N7 113.7(4) . .
N8 C10 H10A 123.1 . .
N7 C10 H10A 123.1 . .
C9 C8 N6 109.0(4) . .
C9 C8 H8A 125.5 . .
N6 C8 H8A 125.5 . .
N8 C12 C11 110.0(5) . .
N8 C12 H12A 123(5) . .
C11 C12 H12A 127(5) . .
C6 N4 C5 104.7(4) . .
C6 N4 CU1 123.1(3) . 2_764
C5 N4 CU1 126.9(3) . 2_764
C7 N6 C8 105.0(4) . .
C7 N6 CU1 122.7(3) . 1_655
C8 N6 CU1 132.2(3) . 1_655
C10 N8 C12 104.5(4) . .
C10 N8 CU1 117.3(3) . 2_765
C12 N8 CU1 129.7(3) . 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CU1 N1 2.287(4) .
CU1 N8 2.304(4) 2_765
CU1 O1 2.326(3) .
CU1 N4 2.341(4) 2_764
CU1 N6 2.341(4) 1_455
CU1 O2 2.352(3) 2_654
O1 C13 1.245(5) .
O2 C13 1.256(5) .
O2 CU1 2.352(3) 2_654
N1 C3 1.313(6) .
N1 C1 1.369(6) .
N2 C3 1.340(5) .
N2 C2 1.377(6) .
N2 B1 1.551(6) .
N3 C6 1.344(5) .
N3 C4 1.375(6) .
N3 B1 1.525(6) .
N7 C10 1.339(6) .
N7 C11 1.374(6) .
N7 B1 1.544(6) .
C1 C2 1.345(6) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.364(7) .
C4 H4A 0.9300 .
C6 N4 1.318(6) .
C6 H6A 0.9300 .
C7 N6 1.309(6) .
C7 N5 1.348(6) .
C7 H7A 0.9300 .
C11 C12 1.344(8) .
C11 H11A 0.9300 .
C13 C13 1.559(8) 2_654
B1 N5 1.539(6) .
C5 N4 1.369(6) .
C5 H5A 0.9300 .
C9 C8 1.346(7) .
C9 N5 1.374(6) .
C9 H9A 0.9300 .
C10 N8 1.315(6) .
C10 H10A 0.9300 .
C8 N6 1.369(6) .
C8 H8A 0.9300 .
C12 N8 1.352(7) .
C12 H12A 0.86(7) .
N4 CU1 2.341(4) 2_764
N6 CU1 2.341(4) 1_655
N8 CU1 2.304(4) 2_765
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
N1 CU1 O1 C13 -155.3(3) . .
N8 CU1 O1 C13 109.3(3) 2_765 .
N4 CU1 O1 C13 -64.5(3) 2_764 .
N6 CU1 O1 C13 9.5(6) 1_455 .
O2 CU1 O1 C13 19.6(3) 2_654 .
N8 CU1 N1 C3 -141.9(4) 2_765 .
O1 CU1 N1 C3 120.6(3) . .
N4 CU1 N1 C3 34.7(4) 2_764 .
N6 CU1 N1 C3 -54.2(4) 1_455 .
O2 CU1 N1 C3 98.1(6) 2_654 .
N8 CU1 N1 C1 23.7(5) 2_765 .
O1 CU1 N1 C1 -73.8(4) . .
N4 CU1 N1 C1 -159.7(4) 2_764 .
N6 CU1 N1 C1 111.4(4) 1_455 .
O2 CU1 N1 C1 -96.3(7) 2_654 .
C3 N1 C1 C2 -1.0(6) . .
CU1 N1 C1 C2 -168.0(3) . .
N1 C1 C2 N2 1.4(6) . .
C3 N2 C2 C1 -1.2(5) . .
B1 N2 C2 C1 173.9(4) . .
C1 N1 C3 N2 0.2(5) . .
CU1 N1 C3 N2 169.4(3) . .
C2 N2 C3 N1 0.6(5) . .
B1 N2 C3 N1 -174.7(4) . .
C6 N3 C4 C5 0.4(5) . .
B1 N3 C4 C5 -169.9(4) . .
C4 N3 C6 N4 0.1(5) . .
B1 N3 C6 N4 170.5(4) . .
C10 N7 C11 C12 -0.3(7) . .
B1 N7 C11 C12 178.9(5) . .
CU1 O1 C13 O2 161.6(4) . .
CU1 O1 C13 C13 -17.8(6) . 2_654
CU1 O2 C13 O1 162.3(4) 2_654 .
CU1 O2 C13 C13 -18.3(6) 2_654 2_654
C6 N3 B1 N7 155.0(4) . .
C4 N3 B1 N7 -36.7(6) . .
C6 N3 B1 N5 31.8(6) . .
C4 N3 B1 N5 -159.8(4) . .
C6 N3 B1 N2 -88.3(5) . .
C4 N3 B1 N2 80.0(5) . .
C10 N7 B1 N3 96.0(5) . .
C11 N7 B1 N3 -83.1(6) . .
C10 N7 B1 N5 -142.4(4) . .
C11 N7 B1 N5 38.4(7) . .
C10 N7 B1 N2 -21.6(6) . .
C11 N7 B1 N2 159.3(5) . .
C3 N2 B1 N3 2.4(6) . .
C2 N2 B1 N3 -171.7(4) . .
C3 N2 B1 N7 121.2(4) . .
C2 N2 B1 N7 -53.0(6) . .
C3 N2 B1 N5 -117.0(4) . .
C2 N2 B1 N5 68.9(5) . .
N3 C4 C5 N4 -0.8(6) . .
N6 C7 N5 C9 0.3(5) . .
N6 C7 N5 B1 175.7(4) . .
C8 C9 N5 C7 -0.9(6) . .
C8 C9 N5 B1 -176.3(4) . .
N3 B1 N5 C7 -119.9(4) . .
N7 B1 N5 C7 118.0(4) . .
N2 B1 N5 C7 -0.9(6) . .
N3 B1 N5 C9 54.5(5) . .
N7 B1 N5 C9 -67.7(6) . .
N2 B1 N5 C9 173.4(4) . .
C11 N7 C10 N8 0.4(6) . .
B1 N7 C10 N8 -178.9(4) . .
N5 C9 C8 N6 1.2(6) . .
N7 C11 C12 N8 0.2(8) . .
N3 C6 N4 C5 -0.6(5) . .
N3 C6 N4 CU1 154.9(3) . 2_764
C4 C5 N4 C6 0.9(6) . .
C4 C5 N4 CU1 -153.4(4) . 2_764
N5 C7 N6 C8 0.5(5) . .
N5 C7 N6 CU1 178.8(3) . 1_655
C9 C8 N6 C7 -1.0(6) . .
C9 C8 N6 CU1 -179.1(4) . 1_655
N7 C10 N8 C12 -0.3(6) . .
N7 C10 N8 CU1 -151.4(3) . 2_765
C11 C12 N8 C10 0.1(7) . .
C11 C12 N8 CU1 146.2(5) . 2_765
