#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343344.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_4343344
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 N8 O4 Zn'
_chemical_formula_weight         420.51
_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                103.157(6)
_cell_angle_beta                 108.193(6)
_cell_angle_gamma                97.410(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8017(4)
_cell_length_b                   10.6674(8)
_cell_length_c                   10.9422(8)
_cell_measurement_temperature    293(2)
_cell_volume                     927.91(12)
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             426.0
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.607
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.607
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0447
_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)+(0.1285P)²+7.6248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2861
_reflns_number_total             3264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00826_si_002.cif
_cod_data_source_block           BIF-39-Zn-a
_cod_depositor_comments
'Adding full bibliography for 4343344--4343348.cif.'
_cod_original_cell_volume        927.91(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343344
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
Zn1 Zn -0.20118(5) 0.83672(4) 0.24555(4) 0.02287(18) Uani 1 1 d .
O1 O 0.0531(3) 0.9431(3) 0.3596(3) 0.0313(7) Uani 1 1 d .
O2 O 0.1986(3) 1.0945(3) 0.5545(3) 0.0294(6) Uani 1 1 d .
N1 N -0.4524(4) 0.7504(3) 0.1686(3) 0.0273(7) Uani 1 1 d .
N7 N -0.8954(4) 0.5451(3) -0.1966(3) 0.0257(7) Uani 1 1 d .
N2 N -0.7089(4) 0.6967(3) 0.0258(3) 0.0227(7) Uani 1 1 d .
N3 N -0.8085(4) 0.7854(3) -0.1723(3) 0.0230(7) Uani 1 1 d .
C13 C 0.0726(5) 1.0105(4) 0.4742(4) 0.0238(8) Uani 1 1 d .
N5 N -1.0021(4) 0.7184(3) -0.0615(3) 0.0237(7) Uani 1 1 d .
C3 C -0.5592(5) 0.7735(4) 0.0652(4) 0.0250(8) Uani 1 1 d .
H3A H -0.5333 0.8363 0.0241 0.030 Uiso 1 1 calc R
C4 C -0.7186(6) 0.7716(4) -0.2545(4) 0.0331(9) Uani 1 1 d .
H4A H -0.6850 0.6957 -0.2870 0.040 Uiso 1 1 calc R
C6 C -0.8254(5) 0.9113(4) -0.1507(4) 0.0280(9) Uani 1 1 d .
H6A H -0.8809 0.9479 -0.0966 0.034 Uiso 1 1 calc R
C5 C -0.6874(6) 0.8889(4) -0.2799(5) 0.0353(10) Uani 1 1 d .
H5A H -0.6289 0.9068 -0.3338 0.042 Uiso 1 1 calc R
C12 C -0.8072(5) 0.4529(4) -0.1821(5) 0.0338(10) Uani 1 1 d .
H12A H -0.7114 0.4658 -0.1093 0.041 Uiso 1 1 calc R
C7 C -1.0051(5) 0.7596(4) 0.0631(4) 0.0312(9) Uani 1 1 d .
H7A H -0.9170 0.7674 0.1404 0.037 Uiso 1 1 calc R
C1 C -0.5391(5) 0.6527(4) 0.1994(5) 0.0347(10) Uani 1 1 d .
H1A H -0.4969 0.6155 0.2684 0.042 Uiso 1 1 calc R
C8 C -1.2396(6) 0.7652(6) -0.0672(5) 0.0439(12) Uani 1 1 d .
H8A H -1.3466 0.7764 -0.0986 0.053 Uiso 1 1 calc R
C2 C -0.6954(5) 0.6199(4) 0.1130(4) 0.0348(10) Uani 1 1 d .
H2A H -0.7792 0.5567 0.1123 0.042 Uiso 1 1 calc R
C10 C -1.0247(8) 0.4861(5) -0.3149(5) 0.0617(18) Uani 1 1 d .
H10A H -1.1099 0.5239 -0.3541 0.074 Uiso 1 1 calc R
C9 C -1.1525(6) 0.7241(6) -0.1444(5) 0.0477(13) Uani 1 1 d .
H9A H -1.1882 0.7033 -0.2375 0.057 Uiso 1 1 calc R
C11\ C -1.0056(7) 0.3638(5) -0.3639(5) 0.0541(15) Uani 1 1 d .
H11A H -1.0762 0.3030 -0.4434 0.065 Uiso 1 1 calc R
B1 B -0.8557(5) 0.6857(4) -0.1018(4) 0.0226(9) Uani 1 1 d .
N8 N -0.8679(4) 0.3427(3) -0.2797(4) 0.0315(8) Uani 1 1 d .
N6 N -1.1462(4) 0.7876(3) 0.0640(3) 0.0297(8) Uani 1 1 d .
N4 N -0.7556(4) 0.9770(3) -0.2139(3) 0.0281(7) Uani 1 1 d .
O4 O 0.377(2) 1.2524(15) 0.4554(10) 0.339(12) Uani 1 1 d .
O3 O 0.3537(16) 0.9509(16) 0.330(2) 0.399(15) Uani 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 Zn1 O2 93.08(12) . 2_576
N1 Zn1 N4 92.61(13) . 2_475
O2 Zn1 N4 89.33(12) 2_576 2_475
N1 Zn1 N6 99.78(13) . 1_655
O2 Zn1 N6 167.14(12) 2_576 1_655
N4 Zn1 N6 90.16(13) 2_475 1_655
N1 Zn1 N8 93.06(13) . 2_465
O2 Zn1 N8 91.91(13) 2_576 2_465
N4 Zn1 N8 174.13(13) 2_475 2_465
N6 Zn1 N8 87.35(14) 1_655 2_465
N1 Zn1 O1 169.48(12) . .
O2 Zn1 O1 76.56(10) 2_576 .
N4 Zn1 O1 85.53(12) 2_475 .
N6 Zn1 O1 90.59(12) 1_655 .
N8 Zn1 O1 89.18(12) 2_465 .
C13 O1 Zn1 112.9(2) . .
C13 O2 Zn1 115.2(2) . 2_576
C3 N1 C1 105.3(3) . .
C3 N1 Zn1 123.8(3) . .
C1 N1 Zn1 130.5(3) . .
C12 N7 C10 104.1(4) . .
C12 N7 B1 126.9(3) . .
C10 N7 B1 129.0(4) . .
C3 N2 C2 105.1(3) . .
C3 N2 B1 126.1(3) . .
C2 N2 B1 128.3(3) . .
C6 N3 C4 105.4(3) . .
C6 N3 B1 127.0(3) . .
C4 N3 B1 127.0(3) . .
O1 C13 O2 126.7(4) . .
O1 C13 C13 117.4(4) . 2_576
O2 C13 C13 115.9(4) . 2_576
C7 N5 C9 104.9(3) . .
C7 N5 B1 127.5(3) . .
C9 N5 B1 127.3(3) . .
N1 C3 N2 112.8(3) . .
N1 C3 H3A 123.6 . .
N2 C3 H3A 123.6 . .
C5 C4 N3 107.3(4) . .
C5 C4 H4A 126.3 . .
N3 C4 H4A 126.3 . .
N4 C6 N3 112.9(4) . .
N4 C6 H6A 123.5 . .
N3 C6 H6A 123.5 . .
C4 C5 N4 109.4(4) . .
C4 C5 H5A 125.3 . .
N4 C5 H5A 125.3 . .
N8 C12 N7 114.0(4) . .
N8 C12 H12A 123.0 . .
N7 C12 H12A 123.0 . .
N6 C7 N5 112.7(4) . .
N6 C7 H7A 123.6 . .
N5 C7 H7A 123.6 . .
C2 C1 N1 108.7(4) . .
C2 C1 H1A 125.6 . .
N1 C1 H1A 125.6 . .
C9 C8 N6 109.2(4) . .
C9 C8 H8A 125.4 . .
N6 C8 H8A 125.4 . .
C1 C2 N2 108.0(4) . .
C1 C2 H2A 126.0 . .
N2 C2 H2A 126.0 . .
C11\ C10 N7 107.7(4) . .
C11\ C10 H10A 126.1 . .
N7 C10 H10A 126.1 . .
C8 C9 N5 107.9(4) . .
C8 C9 H9A 126.1 . .
N5 C9 H9A 126.1 . .
C10 C11\ N8 109.6(4) . .
C10 C11\ H11A 125.2 . .
N8 C11\ H11A 125.2 . .
N3 B1 N7 109.1(3) . .
N3 B1 N5 108.7(3) . .
N7 B1 N5 112.2(3) . .
N3 B1 N2 109.3(3) . .
N7 B1 N2 108.2(3) . .
N5 B1 N2 109.2(3) . .
C12 N8 C11\ 104.6(4) . .
C12 N8 Zn1 119.4(3) . 2_465
C11\ N8 Zn1 131.4(3) . 2_465
C7 N6 C8 105.3(4) . .
C7 N6 Zn1 122.3(3) . 1_455
C8 N6 Zn1 132.2(3) . 1_455
C6 N4 C5 105.0(3) . .
C6 N4 Zn1 125.1(3) . 2_475
C5 N4 Zn1 128.0(3) . 2_475
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.099(3) .
Zn1 O2 2.135(3) 2_576
Zn1 N4 2.154(3) 2_475
Zn1 N6 2.155(3) 1_655
Zn1 N8 2.158(3) 2_465
Zn1 O1 2.193(3) .
O1 C13 1.242(5) .
O2 C13 1.258(5) .
O2 Zn1 2.135(3) 2_576
N1 C3 1.322(5) .
N1 C1 1.378(5) .
N7 C12 1.336(5) .
N7 C10 1.375(6) .
N7 B1 1.542(5) .
N2 C3 1.342(5) .
N2 C2 1.379(5) .
N2 B1 1.547(5) .
N3 C6 1.345(5) .
N3 C4 1.368(5) .
N3 B1 1.536(5) .
C13 C13 1.560(8) 2_576
N5 C7 1.344(5) .
N5 C9 1.369(6) .
N5 B1 1.542(5) .
C3 H3A 0.9300 .
C4 C5 1.355(6) .
C4 H4A 0.9300 .
C6 N4 1.313(5) .
C6 H6A 0.9300 .
C5 N4 1.368(6) .
C5 H5A 0.9300 .
C12 N8 1.310(5) .
C12 H12A 0.9300 .
C7 N6 1.317(5) .
C7 H7A 0.9300 .
C1 C2 1.350(6) .
C1 H1A 0.9300 .
C8 C9 1.348(7) .
C8 N6 1.360(6) .
C8 H8A 0.9300 .
C2 H2A 0.9300 .
C10 C11\ 1.346(7) .
C10 H10A 0.9300 .
C9 H9A 0.9300 .
C11\ N8 1.355(6) .
C11\ H11A 0.9300 .
N8 Zn1 2.158(3) 2_465
N6 Zn1 2.155(3) 1_455
N4 Zn1 2.154(3) 2_475
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 Zn1 O1 C13 -1.8(8) . .
O2 Zn1 O1 C13 -12.0(3) 2_576 .
N4 Zn1 O1 C13 78.3(3) 2_475 .
N6 Zn1 O1 C13 168.5(3) 1_655 .
N8 Zn1 O1 C13 -104.2(3) 2_465 .
O2 Zn1 N1 C3 127.6(3) 2_576 .
N4 Zn1 N1 C3 38.1(3) 2_475 .
N6 Zn1 N1 C3 -52.5(3) 1_655 .
N8 Zn1 N1 C3 -140.3(3) 2_465 .
O1 Zn1 N1 C3 117.6(6) . .
O2 Zn1 N1 C1 -60.1(4) 2_576 .
N4 Zn1 N1 C1 -149.5(4) 2_475 .
N6 Zn1 N1 C1 119.8(4) 1_655 .
N8 Zn1 N1 C1 32.0(4) 2_465 .
O1 Zn1 N1 C1 -70.1(8) . .
Zn1 O1 C13 O2 -169.8(3) . .
Zn1 O1 C13 C13 10.6(5) . 2_576
Zn1 O2 C13 O1 -169.0(3) 2_576 .
Zn1 O2 C13 C13 10.6(5) 2_576 2_576
C1 N1 C3 N2 -0.6(5) . .
Zn1 N1 C3 N2 173.4(3) . .
C2 N2 C3 N1 0.8(5) . .
B1 N2 C3 N1 -171.9(3) . .
C6 N3 C4 C5 -0.8(5) . .
B1 N3 C4 C5 -171.9(4) . .
C4 N3 C6 N4 0.9(5) . .
B1 N3 C6 N4 172.0(3) . .
N3 C4 C5 N4 0.5(5) . .
C10 N7 C12 N8 0.3(6) . .
B1 N7 C12 N8 -178.5(4) . .
C9 N5 C7 N6 1.3(5) . .
B1 N5 C7 N6 175.7(4) . .
C3 N1 C1 C2 0.2(5) . .
Zn1 N1 C1 C2 -173.2(3) . .
N1 C1 C2 N2 0.3(5) . .
C3 N2 C2 C1 -0.6(5) . .
B1 N2 C2 C1 171.8(4) . .
C12 N7 C10 C11\ -0.3(7) . .
B1 N7 C10 C11\ 178.4(5) . .
N6 C8 C9 N5 0.9(7) . .
C7 N5 C9 C8 -1.3(6) . .
B1 N5 C9 C8 -175.7(4) . .
N7 C10 C11\ N8 0.3(8) . .
C6 N3 B1 N7 152.8(4) . .
C4 N3 B1 N7 -37.9(5) . .
C6 N3 B1 N5 30.1(5) . .
C4 N3 B1 N5 -160.6(4) . .
C6 N3 B1 N2 -89.1(4) . .
C4 N3 B1 N2 80.2(5) . .
C12 N7 B1 N3 110.4(4) . .
C10 N7 B1 N3 -68.1(6) . .
C12 N7 B1 N5 -129.0(4) . .
C10 N7 B1 N5 52.5(6) . .
C12 N7 B1 N2 -8.5(5) . .
C10 N7 B1 N2 173.1(5) . .
C7 N5 B1 N3 -114.7(4) . .
C9 N5 B1 N3 58.4(5) . .
C7 N5 B1 N7 124.5(4) . .
C9 N5 B1 N7 -62.4(5) . .
C7 N5 B1 N2 4.5(5) . .
C9 N5 B1 N2 177.6(4) . .
C3 N2 B1 N3 -4.5(5) . .
C2 N2 B1 N3 -175.4(4) . .
C3 N2 B1 N7 114.2(4) . .
C2 N2 B1 N7 -56.7(5) . .
C3 N2 B1 N5 -123.4(4) . .
C2 N2 B1 N5 65.7(5) . .
N7 C12 N8 C11\ -0.2(6) . .
N7 C12 N8 Zn1 -158.7(3) . 2_465
C10 C11\ N8 C12 -0.1(7) . .
C10 C11\ N8 Zn1 154.8(5) . 2_465
N5 C7 N6 C8 -0.8(5) . .
N5 C7 N6 Zn1 173.4(3) . 1_455
C9 C8 N6 C7 -0.1(6) . .
C9 C8 N6 Zn1 -173.5(4) . 1_455
N3 C6 N4 C5 -0.6(5) . .
N3 C6 N4 Zn1 165.0(3) . 2_475
C4 C5 N4 C6 0.1(5) . .
C4 C5 N4 Zn1 -164.9(3) . 2_475
