#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343348.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_4343348
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 Mn N8 O5'
_chemical_formula_weight         426.06
_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                98.008(5)
_cell_angle_beta                 97.436(5)
_cell_angle_gamma                111.110(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9970(5)
_cell_length_b                   10.5163(5)
_cell_length_c                   10.6860(7)
_cell_measurement_reflns_used    3090
_cell_measurement_temperature    293(2)
_cell_volume                     916.19(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6038
_diffrn_reflns_theta_full        74.29
_diffrn_reflns_theta_max         74.29
_diffrn_reflns_theta_min         4.26
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56625
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432.0
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0389
_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)+(0.0677P)²+0.5703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                3426
_reflns_number_total             3604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00826_si_002.cif
_cod_data_source_block           BIF-39-Mn
_cod_depositor_comments
'Adding full bibliography for 4343344--4343348.cif.'
_cod_original_cell_volume        916.19(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343348
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
Mn1 Mn -0.79829(4) 0.74605(3) 0.18588(3) 0.01373(13) Uani 1 1 d .
O1 O -1.05043(19) 0.63610(17) 0.06921(16) 0.0184(3) Uani 1 1 d .
O2 O -1.18134(19) 0.46677(17) -0.10528(15) 0.0175(3) Uani 1 1 d .
N1 N -0.5387(2) 0.8212(2) 0.27313(18) 0.0162(4) Uani 1 1 d .
N3 N -0.1888(2) 1.17345(19) 0.20293(18) 0.0146(4) Uani 1 1 d .
N2 N -0.2825(2) 0.9740(2) 0.31517(18) 0.0148(4) Uani 1 1 d .
N7 N -0.0892(2) 1.2055(2) 0.44180(18) 0.0159(4) Uani 1 1 d .
N5 N 0.0071(2) 1.0680(2) 0.27652(18) 0.0152(4) Uani 1 1 d .
C1 C -0.4309(3) 0.9264(2) 0.2383(2) 0.0153(4) Uani 1 1 d .
H1A H -0.4545 0.9639 0.1681 0.018 Uiso 1 1 calc R
C13 C -1.0675(3) 0.5297(2) -0.0105(2) 0.0147(4) Uani 1 1 d .
C2 C -0.2985(3) 0.8902(3) 0.4059(2) 0.0190(5) Uani 1 1 d .
H2A H -0.2171 0.8963 0.4725 0.023 Uiso 1 1 calc R
C6 C -0.1833(3) 1.1436(2) 0.0767(2) 0.0168(4) Uani 1 1 d .
H6A H -0.1298 1.0892 0.0444 0.020 Uiso 1 1 calc R
C9 C 0.0154(3) 0.9407(2) 0.2620(2) 0.0165(4) Uani 1 1 d .
H9A H -0.0653 0.8618 0.2757 0.020 Uiso 1 1 calc R
C3 C -0.4551(3) 0.7974(3) 0.3794(2) 0.0190(5) Uani 1 1 d .
H3A H -0.4991 0.7286 0.4255 0.023 Uiso 1 1 calc R
C8 C 0.2355(3) 1.0765(3) 0.2167(2) 0.0214(5) Uani 1 1 d .
H8A H 0.3366 1.1094 0.1934 0.026 Uiso 1 1 calc R
C4 C -0.2802(3) 1.2545(2) 0.2104(2) 0.0181(5) Uani 1 1 d .
H4A H -0.3066 1.2912 0.2846 0.022 Uiso 1 1 calc R
C5 C -0.3242(3) 1.2703(3) 0.0890(2) 0.0191(5) Uani 1 1 d .
H5A H -0.3863 1.3207 0.0663 0.023 Uiso 1 1 calc R
C7 C 0.1484(3) 1.1549(3) 0.2465(2) 0.0220(5) Uani 1 1 d .
H7A H 0.1785 1.2493 0.2466 0.026 Uiso 1 1 calc R
C12 C -0.1885(3) 1.2036(2) 0.5264(2) 0.0184(5) Uani 1 1 d .
H12A H -0.2955 1.1402 0.5116 0.022 Uiso 1 1 calc R
C10 C 0.0569(3) 1.3143(3) 0.4994(2) 0.0240(5) Uani 1 1 d .
H10A H 0.1509 1.3430 0.4652 0.029 Uiso 1 1 calc R
C11 C 0.0368(3) 1.3712(3) 0.6150(2) 0.0245(5) Uani 1 1 d .
H11A H 0.1160 1.4462 0.6736 0.029 Uiso 1 1 calc R
B1 B -0.1360(3) 1.1054(3) 0.3099(2) 0.0139(5) Uani 1 1 d .
N6 N 0.1508(2) 0.9410(2) 0.22621(18) 0.0170(4) Uani 1 1 d .
N8 N -0.1191(2) 1.3005(2) 0.63237(18) 0.0178(4) Uani 1 1 d .
N4 N -0.2625(2) 1.2003(2) 0.00425(19) 0.0184(4) Uani 1 1 d .
O4 O -1.3283(3) 0.6927(3) 0.0753(3) 0.0634(9) Uani 1 1 d .
O5 O -1.5427(3) 0.4774(3) 0.1734(3) 0.0610(8) Uani 1 1 d .
O3 O -0.4627(6) 1.4178(4) 0.4002(4) 0.0979(13) 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 0.0181 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'
Mn Mn -0.5299 2.8052 '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'
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 Mn1 O2 94.68(7) . 2_365
N1 Mn1 N8 93.95(7) . 2_476
O2 Mn1 N8 96.56(7) 2_365 2_476
N1 Mn1 O1 167.69(7) . .
O2 Mn1 O1 74.07(6) 2_365 .
N8 Mn1 O1 92.30(7) 2_476 .
N1 Mn1 N6 101.97(7) . 1_455
O2 Mn1 N6 162.75(7) 2_365 1_455
N8 Mn1 N6 86.88(7) 2_476 1_455
O1 Mn1 N6 88.94(6) . 1_455
N1 Mn1 N4 91.18(7) . 2_475
O2 Mn1 N4 86.44(7) 2_365 2_475
N8 Mn1 N4 173.82(7) 2_476 2_475
O1 Mn1 N4 83.30(7) . 2_475
N6 Mn1 N4 88.69(7) 1_455 2_475
C13 O1 Mn1 113.43(14) . .
C13 O2 Mn1 114.19(14) . 2_365
C1 N1 C3 105.18(19) . .
C1 N1 Mn1 120.62(15) . .
C3 N1 Mn1 133.26(16) . .
C6 N3 C4 105.64(19) . .
C6 N3 B1 126.32(19) . .
C4 N3 B1 126.87(18) . .
C1 N2 C2 105.29(19) . .
C1 N2 B1 125.76(19) . .
C2 N2 B1 128.56(19) . .
C12 N7 C10 105.16(19) . .
C12 N7 B1 125.29(19) . .
C10 N7 B1 129.54(19) . .
C9 N5 C7 105.51(19) . .
C9 N5 B1 127.12(19) . .
C7 N5 B1 127.2(2) . .
N1 C1 N2 113.0(2) . .
N1 C1 H1A 123.5 . .
N2 C1 H1A 123.5 . .
O2 C13 O1 126.7(2) . .
O2 C13 C13 116.7(2) . 2_365
O1 C13 C13 116.6(2) . 2_365
C3 C2 N2 107.3(2) . .
C3 C2 H2A 126.4 . .
N2 C2 H2A 126.4 . .
N4 C6 N3 112.6(2) . .
N4 C6 H6A 123.7 . .
N3 C6 H6A 123.7 . .
N6 C9 N5 112.6(2) . .
N6 C9 H9A 123.7 . .
N5 C9 H9A 123.7 . .
C2 C3 N1 109.2(2) . .
C2 C3 H3A 125.4 . .
N1 C3 H3A 125.4 . .
C7 C8 N6 109.5(2) . .
C7 C8 H8A 125.2 . .
N6 C8 H8A 125.2 . .
C5 C4 N3 107.2(2) . .
C5 C4 H4A 126.4 . .
N3 C4 H4A 126.4 . .
C4 C5 N4 109.6(2) . .
C4 C5 H5A 125.2 . .
N4 C5 H5A 125.2 . .
C8 C7 N5 107.2(2) . .
C8 C7 H7A 126.4 . .
N5 C7 H7A 126.4 . .
N8 C12 N7 113.5(2) . .
N8 C12 H12A 123.3 . .
N7 C12 H12A 123.3 . .
C11 C10 N7 107.1(2) . .
C11 C10 H10A 126.5 . .
N7 C10 H10A 126.5 . .
C10 C11 N8 109.7(2) . .
C10 C11 H11A 125.1 . .
N8 C11 H11A 125.1 . .
N2 B1 N5 111.07(18) . .
N2 B1 N3 108.15(17) . .
N5 B1 N3 108.21(18) . .
N2 B1 N7 107.60(18) . .
N5 B1 N7 111.88(18) . .
N3 B1 N7 109.88(18) . .
C9 N6 C8 105.12(19) . .
C9 N6 Mn1 122.39(16) . 1_655
C8 N6 Mn1 132.43(16) . 1_655
C12 N8 C11 104.6(2) . .
C12 N8 Mn1 117.85(16) . 2_476
C11 N8 Mn1 128.33(16) . 2_476
C6 N4 C5 104.98(19) . .
C6 N4 Mn1 123.27(15) . 2_475
C5 N4 Mn1 125.83(16) . 2_475
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N1 2.2025(19) .
Mn1 O2 2.2161(16) 2_365
Mn1 N8 2.223(2) 2_476
Mn1 O1 2.2393(16) .
Mn1 N6 2.254(2) 1_455
Mn1 N4 2.265(2) 2_475
O1 C13 1.256(3) .
O2 C13 1.253(3) .
O2 Mn1 2.2161(16) 2_365
N1 C1 1.318(3) .
N1 C3 1.383(3) .
N3 C6 1.353(3) .
N3 C4 1.382(3) .
N3 B1 1.542(3) .
N2 C1 1.352(3) .
N2 C2 1.386(3) .
N2 B1 1.542(3) .
N7 C12 1.348(3) .
N7 C10 1.388(3) .
N7 B1 1.545(3) .
N5 C9 1.356(3) .
N5 C7 1.380(3) .
N5 B1 1.544(3) .
C1 H1A 0.9300 .
C13 C13 1.558(4) 2_365
C2 C3 1.359(3) .
C2 H2A 0.9300 .
C6 N4 1.324(3) .
C6 H6A 0.9300 .
C9 N6 1.322(3) .
C9 H9A 0.9300 .
C3 H3A 0.9300 .
C8 C7 1.360(3) .
C8 N6 1.379(3) .
C8 H8A 0.9300 .
C4 C5 1.357(3) .
C4 H4A 0.9300 .
C5 N4 1.382(3) .
C5 H5A 0.9300 .
C7 H7A 0.9300 .
C12 N8 1.323(3) .
C12 H12A 0.9300 .
C10 C11 1.359(3) .
C10 H10A 0.9300 .
C11 N8 1.382(3) .
C11 H11A 0.9300 .
N6 Mn1 2.254(2) 1_655
N8 Mn1 2.223(2) 2_476
N4 Mn1 2.265(2) 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 Mn1 O1 C13 5.8(4) . .
O2 Mn1 O1 C13 -18.60(15) 2_365 .
N8 Mn1 O1 C13 -114.76(16) 2_476 .
N6 Mn1 O1 C13 158.40(16) 1_455 .
N4 Mn1 O1 C13 69.60(16) 2_475 .
O2 Mn1 N1 C1 119.66(17) 2_365 .
N8 Mn1 N1 C1 -143.43(18) 2_476 .
O1 Mn1 N1 C1 96.2(3) . .
N6 Mn1 N1 C1 -55.78(18) 1_455 .
N4 Mn1 N1 C1 33.13(18) 2_475 .
O2 Mn1 N1 C3 -73.2(2) 2_365 .
N8 Mn1 N1 C3 23.7(2) 2_476 .
O1 Mn1 N1 C3 -96.7(4) . .
N6 Mn1 N1 C3 111.3(2) 1_455 .
N4 Mn1 N1 C3 -159.8(2) 2_475 .
C3 N1 C1 N2 -0.6(3) . .
Mn1 N1 C1 N2 169.73(14) . .
C2 N2 C1 N1 0.6(3) . .
B1 N2 C1 N1 -172.69(19) . .
Mn1 O2 C13 O1 -163.30(19) 2_365 .
Mn1 O2 C13 C13 17.0(3) 2_365 2_365
Mn1 O1 C13 O2 -163.34(19) . .
Mn1 O1 C13 C13 16.3(3) . 2_365
C1 N2 C2 C3 -0.3(3) . .
B1 N2 C2 C3 172.7(2) . .
C4 N3 C6 N4 0.6(3) . .
B1 N3 C6 N4 168.8(2) . .
C7 N5 C9 N6 0.4(3) . .
B1 N5 C9 N6 176.39(19) . .
N2 C2 C3 N1 0.0(3) . .
C1 N1 C3 C2 0.4(3) . .
Mn1 N1 C3 C2 -168.18(17) . .
C6 N3 C4 C5 -0.4(3) . .
B1 N3 C4 C5 -168.6(2) . .
N3 C4 C5 N4 0.2(3) . .
N6 C8 C7 N5 0.5(3) . .
C9 N5 C7 C8 -0.6(3) . .
B1 N5 C7 C8 -176.5(2) . .
C10 N7 C12 N8 -0.2(3) . .
B1 N7 C12 N8 -179.9(2) . .
C12 N7 C10 C11 0.1(3) . .
B1 N7 C10 C11 179.7(2) . .
N7 C10 C11 N8 0.1(3) . .
C1 N2 B1 N5 -118.0(2) . .
C2 N2 B1 N5 70.3(3) . .
C1 N2 B1 N3 0.6(3) . .
C2 N2 B1 N3 -171.1(2) . .
C1 N2 B1 N7 119.3(2) . .
C2 N2 B1 N7 -52.4(3) . .
C9 N5 B1 N2 -4.6(3) . .
C7 N5 B1 N2 170.5(2) . .
C9 N5 B1 N3 -123.2(2) . .
C7 N5 B1 N3 51.9(3) . .
C9 N5 B1 N7 115.6(2) . .
C7 N5 B1 N7 -69.3(3) . .
C6 N3 B1 N2 -87.7(2) . .
C4 N3 B1 N2 78.1(3) . .
C6 N3 B1 N5 32.7(3) . .
C4 N3 B1 N5 -161.4(2) . .
C6 N3 B1 N7 155.2(2) . .
C4 N3 B1 N7 -39.0(3) . .
C12 N7 B1 N2 -21.8(3) . .
C10 N7 B1 N2 158.5(2) . .
C12 N7 B1 N5 -144.1(2) . .
C10 N7 B1 N5 36.3(3) . .
C12 N7 B1 N3 95.7(3) . .
C10 N7 B1 N3 -83.9(3) . .
N5 C9 N6 C8 -0.1(3) . .
N5 C9 N6 Mn1 -177.70(14) . 1_655
C7 C8 N6 C9 -0.3(3) . .
C7 C8 N6 Mn1 176.97(17) . 1_655
N7 C12 N8 C11 0.3(3) . .
N7 C12 N8 Mn1 -149.24(16) . 2_476
C10 C11 N8 C12 -0.3(3) . .
C10 C11 N8 Mn1 144.90(19) . 2_476
N3 C6 N4 C5 -0.5(3) . .
N3 C6 N4 Mn1 153.72(15) . 2_475
C4 C5 N4 C6 0.2(3) . .
C4 C5 N4 Mn1 -153.15(17) . 2_475
