#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343346.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_4343346
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 Cu N8 O5'
_chemical_formula_weight         434.67
_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                100.215(8)
_cell_angle_beta                 109.697(10)
_cell_angle_gamma                98.323(8)
_cell_formula_units_Z            2
_cell_length_a                   8.7768(10)
_cell_length_b                   10.3933(9)
_cell_length_c                   11.0723(12)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5340
_cell_measurement_theta_min      2.8780
_cell_volume                     912.76(18)
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0782
_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       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            bule
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0941P)²+0.5851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2408
_reflns_number_total             3217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00826_si_002.cif
_cod_data_source_block           BIF-39-Cu
_cod_depositor_comments
'Adding full bibliography for 4343344--4343348.cif.'
_cod_original_cell_volume        912.76(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343346
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 Cu 1.29986(6) 0.83438(4) 1.24997(5) 0.0230(2) Uani 1 1 d .
O1 O 1.3084(4) 0.8977(3) 1.4665(3) 0.0347(8) Uani 1 1 d .
O2 O 1.4606(4) 1.0641(3) 1.6408(3) 0.0301(7) Uani 1 1 d .
C10 C 0.4908(7) 0.4910(5) 0.6789(5) 0.0549(17) Uani 1 1 d .
H10A H 0.4116 0.5336 0.6336 0.066 Uiso 1 1 calc R
C4 C 0.7894(5) 0.7830(4) 0.7455(4) 0.0279(10) Uani 1 1 d .
H4A H 0.8260 0.7084 0.7160 0.033 Uiso 1 1 calc R
N1 N 1.0567(4) 0.7466(3) 1.1664(3) 0.0236(8) Uani 1 1 d .
N2 N 0.7981(4) 0.6945(3) 1.0218(3) 0.0201(7) Uani 1 1 d .
N5 N 0.5017(4) 0.7140(3) 0.9283(3) 0.0227(8) Uani 1 1 d .
N7 N 0.6126(4) 0.5443(3) 0.8019(3) 0.0234(8) Uani 1 1 d .
N3 N 0.6979(4) 0.7897(3) 0.8237(3) 0.0200(8) Uani 1 1 d .
C13 C 1.4335(5) 0.9879(4) 1.5301(4) 0.0237(9) Uani 1 1 d .
C1 C 0.9507(5) 0.7713(4) 1.0607(4) 0.0226(9) Uani 1 1 d .
H1A H 0.9787 0.8350 1.0180 0.027 Uiso 1 1 calc R
C5 C 0.8173(6) 0.9036(4) 0.7187(5) 0.0313(11) Uani 1 1 d .
H5A H 0.8765 0.9259 0.6669 0.038 Uiso 1 1 calc R
C3 C 0.9657(5) 0.6485(4) 1.1989(4) 0.0281(10) Uani 1 1 d .
H3A H 1.0063 0.6103 1.2698 0.034 Uiso 1 1 calc R
C6 C 0.6756(5) 0.9167(4) 0.8411(4) 0.0238(10) Uani 1 1 d .
H6A H 0.6174 0.9499 0.8914 0.029 Uiso 1 1 calc R
C12 C 0.6952(5) 0.4480(4) 0.8247(4) 0.0266(10) Uani 1 1 d .
H12A H 0.7867 0.4573 0.9015 0.032 Uiso 1 1 calc R
C2 C 0.8083(5) 0.6170(4) 1.1113(4) 0.0305(11) Uani 1 1 d .
H2A H 0.7217 0.5538 1.1113 0.037 Uiso 1 1 calc R
C7 C 0.4984(6) 0.7636(5) 1.0477(5) 0.0333(11) Uani 1 1 d .
H7A H 0.5887 0.7753 1.1259 0.040 Uiso 1 1 calc R
C11 C 0.5065(6) 0.3665(5) 0.6358(5) 0.0465(15) Uani 1 1 d .
H11A H 0.4394 0.3083 0.5549 0.056 Uiso 1 1 calc R
C8 C 0.2630(6) 0.7633(6) 0.9141(5) 0.0447(14) Uani 1 1 d .
H8A H 0.1544 0.7735 0.8793 0.054 Uiso 1 1 calc R
C9 C 0.3474(6) 0.7164(6) 0.8423(5) 0.0461(14) Uani 1 1 d .
H9A H 0.3087 0.6901 0.7506 0.055 Uiso 1 1 calc R
B1 B 0.6501(6) 0.6852(4) 0.8943(5) 0.0205(10) Uani 1 1 d .
N8 N 0.6358(4) 0.3389(3) 0.7289(3) 0.0246(8) Uani 1 1 d .
N4 N 0.7451(4) 0.9880(3) 0.7793(3) 0.0229(8) Uani 1 1 d .
N6 N 0.3583(5) 0.7941(4) 1.0450(4) 0.0353(10) Uani 1 1 d .
O5 O -0.1575(8) 0.9215(8) 0.3391(9) 0.196(5) Uani 1 1 d .
O3 O 0.0494(10) 0.7838(10) 0.5280(8) 0.198(5) Uani 1 1 d .
O4 O 0.081(2) 0.455(3) 0.457(2) 0.449(14) 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'
Cu Cu 0.3201 1.2651 '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'
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
N8 Cu1 N4 173.70(15) 2_767 2_777
N8 Cu1 N1 92.47(14) 2_767 .
N4 Cu1 N1 91.84(14) 2_777 .
N8 Cu1 O2 90.31(13) 2_767 2_878
N4 Cu1 O2 86.09(13) 2_777 2_878
N1 Cu1 O2 171.34(13) . 2_878
N8 Cu1 O1 94.16(13) 2_767 .
N4 Cu1 O1 89.92(13) 2_777 .
N1 Cu1 O1 96.36(13) . .
O2 Cu1 O1 75.24(12) 2_878 .
N8 Cu1 N6 85.75(14) 2_767 1_655
N4 Cu1 N6 89.19(14) 2_777 1_655
N1 Cu1 N6 96.72(14) . 1_655
O2 Cu1 N6 91.67(13) 2_878 1_655
O1 Cu1 N6 166.91(12) . 1_655
C13 O1 Cu1 107.8(3) . .
C13 O2 Cu1 117.1(3) . 2_878
C11 C10 N7 107.8(4) . .
C11 C10 H10A 126.1 . .
N7 C10 H10A 126.1 . .
C5 C4 N3 107.9(4) . .
C5 C4 H4A 126.1 . .
N3 C4 H4A 126.1 . .
C1 N1 C3 105.2(3) . .
C1 N1 Cu1 124.7(3) . .
C3 N1 Cu1 130.1(3) . .
C1 N2 C2 105.5(3) . .
C1 N2 B1 126.4(4) . .
C2 N2 B1 127.8(3) . .
C7 N5 C9 103.5(4) . .
C7 N5 B1 128.2(4) . .
C9 N5 B1 127.6(4) . .
C12 N7 C10 104.4(3) . .
C12 N7 B1 126.9(3) . .
C10 N7 B1 128.7(4) . .
C6 N3 C4 104.9(4) . .
C6 N3 B1 126.0(4) . .
C4 N3 B1 128.6(3) . .
O1 C13 O2 125.0(4) . .
O1 C13 C13 118.3(4) . 2_878
O2 C13 C13 116.7(4) . 2_878
N1 C1 N2 112.5(4) . .
N1 C1 H1A 123.7 . .
N2 C1 H1A 123.7 . .
C4 C5 N4 109.3(4) . .
C4 C5 H5A 125.3 . .
N4 C5 H5A 125.3 . .
C2 C3 N1 108.9(4) . .
C2 C3 H3A 125.6 . .
N1 C3 H3A 125.6 . .
N4 C6 N3 112.6(4) . .
N4 C6 H6A 123.7 . .
N3 C6 H6A 123.7 . .
N8 C12 N7 113.7(4) . .
N8 C12 H12A 123.2 . .
N7 C12 H12A 123.2 . .
C3 C2 N2 107.9(4) . .
C3 C2 H2A 126.1 . .
N2 C2 H2A 126.1 . .
N6 C7 N5 114.6(4) . .
N6 C7 H7A 122.7 . .
N5 C7 H7A 122.7 . .
C10 C11 N8 109.3(4) . .
C10 C11 H11A 125.4 . .
N8 C11 H11A 125.4 . .
C9 C8 N6 110.4(4) . .
C9 C8 H8A 124.8 . .
N6 C8 H8A 124.8 . .
C8 C9 N5 107.8(4) . .
C8 C9 H9A 126.1 . .
N5 C9 H9A 126.1 . .
N5 B1 N2 109.8(4) . .
N5 B1 N7 112.7(3) . .
N2 B1 N7 108.2(3) . .
N5 B1 N3 108.8(3) . .
N2 B1 N3 109.3(3) . .
N7 B1 N3 108.0(3) . .
C12 N8 C11 104.8(3) . .
C12 N8 Cu1 122.7(3) . 2_767
C11 N8 Cu1 131.0(3) . 2_767
C6 N4 C5 105.3(4) . .
C6 N4 Cu1 124.1(3) . 2_777
C5 N4 Cu1 129.1(3) . 2_777
C7 N6 C8 103.7(4) . .
C7 N6 Cu1 119.9(3) . 1_455
C8 N6 Cu1 134.3(3) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N8 1.992(3) 2_767
Cu1 N4 2.001(3) 2_777
Cu1 N1 2.012(3) .
Cu1 O2 2.047(3) 2_878
Cu1 O1 2.344(3) .
Cu1 N6 2.469(4) 1_655
O1 C13 1.235(5) .
O2 C13 1.261(5) .
O2 Cu1 2.047(3) 2_878
C10 C11 1.341(7) .
C10 N7 1.372(6) .
C10 H10A 0.9300 .
C4 C5 1.346(7) .
C4 N3 1.365(5) .
C4 H4A 0.9300 .
N1 C1 1.320(5) .
N1 C3 1.377(6) .
N2 C1 1.340(5) .
N2 C2 1.372(6) .
N2 B1 1.539(6) .
N5 C7 1.342(6) .
N5 C9 1.375(6) .
N5 B1 1.528(6) .
N7 C12 1.330(5) .
N7 B1 1.550(5) .
N3 C6 1.352(5) .
N3 B1 1.536(6) .
C13 C13 1.539(9) 2_878
C1 H1A 0.9300 .
C5 N4 1.364(5) .
C5 H5A 0.9300 .
C3 C2 1.345(6) .
C3 H3A 0.9300 .
C6 N4 1.312(6) .
C6 H6A 0.9300 .
C12 N8 1.309(5) .
C12 H12A 0.9300 .
C2 H2A 0.9300 .
C7 N6 1.306(6) .
C7 H7A 0.9300 .
C11 N8 1.358(6) .
C11 H11A 0.9300 .
C8 C9 1.334(7) .
C8 N6 1.358(6) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
N8 Cu1 1.992(3) 2_767
N4 Cu1 2.001(3) 2_777
N6 Cu1 2.469(4) 1_455
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
N8 Cu1 O1 C13 106.8(3) 2_767 .
N4 Cu1 O1 C13 -68.4(3) 2_777 .
N1 Cu1 O1 C13 -160.3(3) . .
O2 Cu1 O1 C13 17.5(3) 2_878 .
N6 Cu1 O1 C13 17.6(7) 1_655 .
N8 Cu1 N1 C1 -135.8(3) 2_767 .
N4 Cu1 N1 C1 39.6(3) 2_777 .
O2 Cu1 N1 C1 115.6(9) 2_878 .
O1 Cu1 N1 C1 129.7(3) . .
N6 Cu1 N1 C1 -49.8(3) 1_655 .
N8 Cu1 N1 C3 41.5(4) 2_767 .
N4 Cu1 N1 C3 -143.1(4) 2_777 .
O2 Cu1 N1 C3 -67.1(10) 2_878 .
O1 Cu1 N1 C3 -53.0(4) . .
N6 Cu1 N1 C3 127.5(4) 1_655 .
C11 C10 N7 C12 0.4(7) . .
C11 C10 N7 B1 179.5(5) . .
C5 C4 N3 C6 -0.4(5) . .
C5 C4 N3 B1 -172.4(4) . .
Cu1 O1 C13 O2 164.9(4) . .
Cu1 O1 C13 C13 -14.0(6) . 2_878
Cu1 O2 C13 O1 162.3(3) 2_878 .
Cu1 O2 C13 C13 -18.8(6) 2_878 2_878
C3 N1 C1 N2 -0.9(5) . .
Cu1 N1 C1 N2 177.0(3) . .
C2 N2 C1 N1 1.1(5) . .
B1 N2 C1 N1 -172.5(4) . .
N3 C4 C5 N4 0.2(5) . .
C1 N1 C3 C2 0.4(5) . .
Cu1 N1 C3 C2 -177.3(3) . .
C4 N3 C6 N4 0.4(5) . .
B1 N3 C6 N4 172.7(4) . .
C10 N7 C12 N8 -0.9(6) . .
B1 N7 C12 N8 -180.0(4) . .
N1 C3 C2 N2 0.2(5) . .
C1 N2 C2 C3 -0.8(5) . .
B1 N2 C2 C3 172.7(4) . .
C9 N5 C7 N6 1.2(5) . .
B1 N5 C7 N6 171.5(4) . .
N7 C10 C11 N8 0.1(7) . .
N6 C8 C9 N5 1.0(7) . .
C7 N5 C9 C8 -1.3(6) . .
B1 N5 C9 C8 -171.7(4) . .
C7 N5 B1 N2 11.3(6) . .
C9 N5 B1 N2 179.4(4) . .
C7 N5 B1 N7 132.0(4) . .
C9 N5 B1 N7 -59.8(6) . .
C7 N5 B1 N3 -108.2(5) . .
C9 N5 B1 N3 59.9(5) . .
C1 N2 B1 N5 -125.3(4) . .
C2 N2 B1 N5 62.5(5) . .
C1 N2 B1 N7 111.3(4) . .
C2 N2 B1 N7 -60.8(5) . .
C1 N2 B1 N3 -6.1(5) . .
C2 N2 B1 N3 -178.2(4) . .
C12 N7 B1 N5 -123.6(5) . .
C10 N7 B1 N5 57.6(7) . .
C12 N7 B1 N2 -1.9(6) . .
C10 N7 B1 N2 179.2(5) . .
C12 N7 B1 N3 116.3(5) . .
C10 N7 B1 N3 -62.6(6) . .
C6 N3 B1 N5 29.2(5) . .
C4 N3 B1 N5 -160.5(4) . .
C6 N3 B1 N2 -90.7(4) . .
C4 N3 B1 N2 79.7(5) . .
C6 N3 B1 N7 151.7(4) . .
C4 N3 B1 N7 -37.9(5) . .
N7 C12 N8 C11 1.0(6) . .
N7 C12 N8 Cu1 -166.3(3) . 2_767
C10 C11 N8 C12 -0.6(7) . .
C10 C11 N8 Cu1 165.1(4) . 2_767
N3 C6 N4 C5 -0.3(5) . .
N3 C6 N4 Cu1 166.7(3) . 2_777
C4 C5 N4 C6 0.0(5) . .
C4 C5 N4 Cu1 -166.0(3) . 2_777
N5 C7 N6 C8 -0.6(6) . .
N5 C7 N6 Cu1 165.3(3) . 1_455
C9 C8 N6 C7 -0.3(6) . .
C9 C8 N6 Cu1 -163.1(4) . 1_455
