#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:45:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116199.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_7116199
loop_
_publ_author_name
'Wen, Tian'
'Zhang, De-Xiang'
'Liu, Juan'
'Zhang, Hai-Xia'
'Zhang, Jian'
_publ_section_title
;
 Facile synthesis of bimetal Au-Ag nanoparticles in a Cu(i) boron
 imidazolate framework with mechanochromic properties.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1353
_journal_page_last               1355
_journal_paper_doi               10.1039/c4cc09041a
_journal_volume                  51
_journal_year                    2014
_chemical_formula_moiety         'C18 H20 B2 Cu2 N12'
_chemical_formula_sum            'C18 H20 B2 Cu2 N12'
_chemical_formula_weight         553.16
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2014-11-10
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2014-11-11 deposited with the CCDC.
2014-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                103.806(4)
_cell_angle_beta                 91.307(4)
_cell_angle_gamma                115.131(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0107(5)
_cell_length_b                   9.2903(6)
_cell_length_c                   15.7168(5)
_cell_measurement_reflns_used    4385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7980
_cell_measurement_theta_min      2.8900
_cell_volume                     1145.14(12)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7673
_diffrn_reflns_theta_full        74.38
_diffrn_reflns_theta_max         74.38
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0362
_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)+(0.0493P)²+1.0194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                4064
_reflns_number_total             4520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09041a2.cif
_cod_data_source_block           exp_17541
_cod_original_cell_volume        1145.13(11)
_cod_database_code               7116199
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.29887(5) -0.05808(5) -0.01822(2) 0.02940(12) Uani 1 1 d .
Cu2 Cu 0.86898(4) 0.75945(5) 0.42793(2) 0.02887(12) Uani 1 1 d .
N9 N 0.5058(2) 0.6132(2) 0.22243(12) 0.0232(4) Uani 1 1 d .
N22 N 1.0614(2) 0.7376(3) 0.46698(13) 0.0254(4) Uani 1 1 d .
N25 N 1.3543(2) 0.8200(2) 0.72013(12) 0.0234(4) Uani 1 1 d .
N6 N 0.2675(2) -0.1737(2) 0.07520(13) 0.0259(4) Uani 1 1 d .
N30 N 1.5638(2) 0.8330(3) 0.61452(13) 0.0263(4) Uani 1 1 d .
N14 N 0.2796(2) 0.3836(3) 0.10545(13) 0.0259(4) Uani 1 1 d .
N19 N 1.2805(2) 0.7857(2) 0.55755(12) 0.0230(4) Uani 1 1 d .
N12 N 0.7326(3) 0.7239(3) 0.32119(13) 0.0277(4) Uani 1 1 d .
N33 N 1.7598(3) 0.8066(3) 0.53759(14) 0.0314(5) Uani 1 1 d .
N3 N 0.2769(2) -0.3399(3) 0.15457(13) 0.0244(4) Uani 1 1 d .
N27 N 1.3012(3) 0.8401(3) 0.85868(13) 0.0275(4) Uani 1 1 d .
N17 N 0.2792(3) 0.1527(3) 0.02073(13) 0.0268(4) Uani 1 1 d .
C13 C 0.5684(3) 0.6464(3) 0.30718(15) 0.0262(5) Uani 1 1 d .
H13 H 0.5035 0.6182 0.3512 0.031 Uiso 1 1 calc R
C26 C 1.3668(3) 0.9214(3) 0.79977(15) 0.0261(5) Uani 1 1 d .
H26 H 1.4160 1.0361 0.8122 0.031 Uiso 1 1 calc R
C23 C 1.1642(3) 0.8339(3) 0.54053(15) 0.0251(5) Uani 1 1 d .
H23 H 1.1570 0.9253 0.5766 0.030 Uiso 1 1 calc R
C21 C 1.1147(3) 0.6185(3) 0.43411(16) 0.0277(5) Uani 1 1 d .
H21 H 1.0671 0.5330 0.3822 0.033 Uiso 1 1 calc R
C34 C 1.6353(3) 0.8473(3) 0.54070(17) 0.0315(5) Uani 1 1 d .
H34 H 1.6009 0.8820 0.4965 0.038 Uiso 1 1 calc R
C16 C 0.1465(3) 0.1715(3) -0.01165(16) 0.0281(5) Uani 1 1 d .
H16 H 0.0697 0.0995 -0.0611 0.034 Uiso 1 1 calc R
C7 C 0.3060(3) -0.2954(3) 0.07846(15) 0.0257(5) Uani 1 1 d .
H7 H 0.3483 -0.3448 0.0333 0.031 Uiso 1 1 calc R
C15 C 0.1452(3) 0.3111(3) 0.03979(17) 0.0290(5) Uani 1 1 d .
H15 H 0.0679 0.3503 0.0321 0.035 Uiso 1 1 calc R
C18 C 0.3553(3) 0.2826(3) 0.09030(15) 0.0260(5) Uani 1 1 d .
H18 H 0.4506 0.3026 0.1251 0.031 Uiso 1 1 calc R
C29 C 1.2743(3) 0.6623(3) 0.72885(16) 0.0265(5) Uani 1 1 d .
H29 H 1.2473 0.5647 0.6848 0.032 Uiso 1 1 calc R
C10 C 0.6399(3) 0.6749(3) 0.17871(16) 0.0284(5) Uani 1 1 d .
H10 H 0.6366 0.6709 0.1190 0.034 Uiso 1 1 calc R
C5 C 0.2105(3) -0.1379(3) 0.15451(16) 0.0274(5) Uani 1 1 d .
H5 H 0.1739 -0.0570 0.1719 0.033 Uiso 1 1 calc R
C20 C 1.2472(3) 0.6461(3) 0.48939(16) 0.0278(5) Uani 1 1 d .
H20 H 1.3053 0.5827 0.4827 0.033 Uiso 1 1 calc R
C31 C 1.6492(3) 0.7778(3) 0.66186(16) 0.0300(5) Uani 1 1 d .
H31 H 1.6285 0.7547 0.7160 0.036 Uiso 1 1 calc R
C4 C 0.2159(3) -0.2387(3) 0.20331(16) 0.0275(5) Uani 1 1 d .
H4 H 0.1842 -0.2391 0.2592 0.033 Uiso 1 1 calc R
C32 C 1.7691(3) 0.7632(3) 0.61483(17) 0.0307(5) Uani 1 1 d .
H32 H 1.8456 0.7292 0.6320 0.037 Uiso 1 1 calc R
C28 C 1.2417(3) 0.6751(3) 0.81435(16) 0.0280(5) Uani 1 1 d .
H28 H 1.1882 0.5872 0.8384 0.034 Uiso 1 1 calc R
C11 C 0.7773(3) 0.7426(3) 0.23919(17) 0.0302(5) Uani 1 1 d .
H11 H 0.8854 0.7938 0.2275 0.036 Uiso 1 1 calc R
B24 B 1.4186(3) 0.8770(3) 0.63831(17) 0.0241(5) Uani 1 1 d .
H24 H 1.4568 0.9966 0.6507 0.029 Uiso 1 1 calc R
B8 B 0.3189(3) 0.5343(4) 0.18643(18) 0.0256(5) Uani 1 1 d .
H8 H 0.2523 0.4986 0.2325 0.031 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'
Cu Cu -1.9646 0.5888 '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'
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
N6 Cu1 N17 112.71(8) . .
N27 Cu1 N6 123.34(9) 1_444 .
N27 Cu1 N17 122.73(8) 1_444 .
N22 Cu2 N33 107.31(8) . 1_455
N12 Cu2 N22 141.13(9) . .
N12 Cu2 N33 110.89(8) . 1_455
C13 N9 C10 106.0(2) . .
C13 N9 B8 125.1(2) . .
C10 N9 B8 128.63(19) . .
C23 N22 Cu2 123.81(16) . .
C23 N22 C21 105.08(19) . .
C21 N22 Cu2 130.83(17) . .
C26 N25 C29 105.9(2) . .
C26 N25 B24 124.9(2) . .
C29 N25 B24 129.2(2) . .
C7 N6 Cu1 127.95(17) . .
C7 N6 C5 104.6(2) . .
C5 N6 Cu1 127.28(16) . .
C34 N30 C31 105.4(2) . .
C34 N30 B24 125.0(2) . .
C31 N30 B24 129.6(2) . .
C15 N14 B8 126.4(2) . .
C18 N14 C15 105.3(2) . .
C18 N14 B8 127.77(19) . .
C23 N19 C20 105.47(19) . .
C23 N19 B24 124.0(2) . .
C20 N19 B24 130.50(19) . .
C13 N12 Cu2 125.12(17) . .
C13 N12 C11 104.4(2) . .
C11 N12 Cu2 129.47(17) . .
C34 N33 Cu2 126.15(17) . 1_655
C34 N33 C32 104.8(2) . .
C32 N33 Cu2 127.18(17) . 1_655
C7 N3 C4 105.8(2) . .
C7 N3 B8 128.1(2) . 1_545
C4 N3 B8 125.8(2) . 1_545
C26 N27 Cu1 125.18(17) . 1_666
C26 N27 C28 105.5(2) . .
C28 N27 Cu1 129.29(17) . 1_666
C16 N17 Cu1 122.42(17) . .
C18 N17 Cu1 131.22(16) . .
C18 N17 C16 104.7(2) . .
N12 C13 N9 112.8(2) . .
N27 C26 N25 112.6(2) . .
N22 C23 N19 112.8(2) . .
C20 C21 N22 109.2(2) . .
N33 C34 N30 113.0(2) . .
C15 C16 N17 109.7(2) . .
N6 C7 N3 112.7(2) . .
C16 C15 N14 107.3(2) . .
N17 C18 N14 112.9(2) . .
C28 C29 N25 107.4(2) . .
C11 C10 N9 107.0(2) . .
C4 C5 N6 109.7(2) . .
C21 C20 N19 107.4(2) . .
C32 C31 N30 107.4(2) . .
C5 C4 N3 107.1(2) . .
C31 C32 N33 109.4(2) . .
C29 C28 N27 108.6(2) . .
C10 C11 N12 109.7(2) . .
N25 B24 N30 109.37(19) . .
N25 B24 N19 110.5(2) . .
N19 B24 N30 107.49(18) . .
N9 B8 N14 108.54(19) . .
N9 B8 N3 110.1(2) . 1_565
N3 B8 N14 107.92(19) 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.976(2) .
Cu1 N27 1.945(2) 1_444
Cu1 N17 1.992(2) .
Cu2 N22 1.9323(19) .
Cu2 N12 1.931(2) .
Cu2 N33 2.053(2) 1_455
N9 C13 1.345(3) .
N9 C10 1.378(3) .
N9 B8 1.550(3) .
N22 C23 1.322(3) .
N22 C21 1.383(3) .
N25 C26 1.345(3) .
N25 C29 1.375(3) .
N25 B24 1.538(3) .
N6 C7 1.327(3) .
N6 C5 1.380(3) .
N30 C34 1.347(3) .
N30 C31 1.379(3) .
N30 B24 1.556(3) .
N14 C15 1.380(3) .
N14 C18 1.359(3) .
N14 B8 1.553(3) .
N19 C23 1.346(3) .
N19 C20 1.383(3) .
N19 B24 1.548(3) .
N12 C13 1.327(3) .
N12 C11 1.387(3) .
N33 Cu2 2.053(2) 1_655
N33 C34 1.325(3) .
N33 C32 1.379(3) .
N3 C7 1.352(3) .
N3 C4 1.374(3) .
N3 B8 1.551(3) 1_545
N27 Cu1 1.945(2) 1_666
N27 C26 1.326(3) .
N27 C28 1.377(3) .
N17 C16 1.382(3) .
N17 C18 1.325(3) .
C21 C20 1.354(3) .
C16 C15 1.360(4) .
C29 C28 1.370(4) .
C10 C11 1.354(4) .
C5 C4 1.359(3) .
C31 C32 1.358(4) .
B8 N3 1.551(3) 1_565
