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#$Date: 2016-03-21 18:46:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178823 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/77/4107743.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_4107743
loop_
_publ_author_name
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 Exceptional Framework Flexibility and Sorption Behavior of a
 Multifunctional Porous Cuprous Triazolate Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6010
_journal_page_last               6017
_journal_paper_doi               10.1021/ja800550a
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C24 H39 Cu3 N12'
_chemical_formula_weight         686.29
_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                108.677(2)
_cell_angle_beta                 108.3480(10)
_cell_angle_gamma                104.458(3)
_cell_formula_units_Z            2
_cell_length_a                   11.949(2)
_cell_length_b                   12.263(4)
_cell_length_c                   13.213(4)
_cell_measurement_temperature    123(2)
_cell_volume                     1603.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11219
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0436
_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)+(0.0136P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                4734
_reflns_number_total             6098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800550a-file003.cif
_cod_data_source_block           MeCN
_cod_original_cell_volume        1603.2(7)
_cod_database_code               4107743
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 0.38302(4) 0.39643(4) 0.00933(4) 0.01486(12) Uani 1 1 d .
Cu2 Cu -0.02222(4) 0.10449(4) 0.10876(4) 0.01441(12) Uani 1 1 d .
Cu3 Cu 0.12549(4) 0.48357(4) 0.59376(4) 0.01446(12) Uani 1 1 d .
N1 N 0.1039(3) 0.1601(2) 0.0514(2) 0.0147(6) Uani 1 1 d .
N2 N 0.1263(3) 0.0744(2) -0.0300(3) 0.0162(7) Uani 1 1 d .
N3 N 0.2539(3) 0.2653(2) 0.0137(2) 0.0139(6) Uani 1 1 d .
N4 N 0.0381(3) 0.3728(2) 0.4252(2) 0.0146(6) Uani 1 1 d .
N5 N -0.0702(3) 0.3785(3) 0.3504(2) 0.0166(7) Uani 1 1 d .
N6 N -0.0283(3) 0.2261(2) 0.2437(2) 0.0143(6) Uani 1 1 d .
N7 N 0.4418(3) 0.5219(2) 0.8669(2) 0.0151(6) Uani 1 1 d .
N8 N 0.3454(3) 0.4397(3) 0.8752(2) 0.0171(7) Uani 1 1 d .
N9 N 0.2561(3) 0.4712(2) 0.7179(2) 0.0143(6) Uani 1 1 d .
C1 C 0.1836(3) 0.2735(3) 0.0757(3) 0.0144(8) Uani 1 1 d .
C2 C 0.1912(4) 0.3931(3) 0.1588(3) 0.0233(9) Uani 1 1 d .
H2A H 0.2780 0.4375 0.2252 0.028 Uiso 1 1 calc R
H2B H 0.1291 0.3747 0.1920 0.028 Uiso 1 1 calc R
C3 C 0.1637(5) 0.4780(3) 0.1008(4) 0.0440(13) Uani 1 1 d .
H3A H 0.1705 0.5553 0.1596 0.066 Uiso 1 1 calc R
H3B H 0.0770 0.4355 0.0364 0.066 Uiso 1 1 calc R
H3C H 0.2258 0.4978 0.0689 0.066 Uiso 1 1 calc R
C4 C 0.2161(3) 0.1413(3) -0.0501(3) 0.0147(8) Uani 1 1 d .
C5 C 0.2729(3) 0.0871(3) -0.1290(3) 0.0186(8) Uani 1 1 d .
H5A H 0.2699 0.1260 -0.1844 0.022 Uiso 1 1 calc R
H5B H 0.2209 -0.0037 -0.1765 0.022 Uiso 1 1 calc R
C6 C 0.4110(4) 0.1071(4) -0.0600(4) 0.0357(11) Uani 1 1 d .
H6A H 0.4443 0.0698 -0.1152 0.053 Uiso 1 1 calc R
H6B H 0.4143 0.0675 -0.0059 0.053 Uiso 1 1 calc R
H6C H 0.4633 0.1969 -0.0143 0.053 Uiso 1 1 calc R
C7 C 0.0586(3) 0.2810(3) 0.3585(3) 0.0144(7) Uani 1 1 d .
C8 C 0.1633(3) 0.2404(3) 0.4035(3) 0.0212(9) Uani 1 1 d .
H8A H 0.2108 0.2903 0.4904 0.025 Uiso 1 1 calc R
H8B H 0.2236 0.2577 0.3683 0.025 Uiso 1 1 calc R
C9 C 0.1157(4) 0.1019(3) 0.3755(3) 0.0315(10) Uani 1 1 d .
H9A H 0.1888 0.0809 0.4079 0.047 Uiso 1 1 calc R
H9B H 0.0709 0.0518 0.2896 0.047 Uiso 1 1 calc R
H9C H 0.0569 0.0842 0.4112 0.047 Uiso 1 1 calc R
C10 C -0.1061(3) 0.2889(3) 0.2435(3) 0.0140(8) Uani 1 1 d .
C11 C -0.2206(4) 0.2594(3) 0.1358(3) 0.0241(9) Uani 1 1 d .
H11A H -0.2762 0.2992 0.1602 0.029 Uiso 1 1 calc R
H11B H -0.2700 0.1678 0.0943 0.029 Uiso 1 1 calc R
C12 C -0.1861(4) 0.3036(4) 0.0510(3) 0.0455(13) Uani 1 1 d .
H12A H -0.2645 0.2817 -0.0180 0.068 Uiso 1 1 calc R
H12B H -0.1324 0.2633 0.0252 0.068 Uiso 1 1 calc R
H12C H -0.1391 0.3945 0.0908 0.068 Uiso 1 1 calc R
C13 C 0.3837(3) 0.5384(3) 0.7719(3) 0.0144(8) Uani 1 1 d .
C14 C 0.4500(3) 0.6230(3) 0.7325(3) 0.0192(8) Uani 1 1 d .
H14A H 0.5405 0.6695 0.7914 0.023 Uiso 1 1 calc R
H14B H 0.4106 0.6848 0.7302 0.023 Uiso 1 1 calc R
C15 C 0.4458(4) 0.5572(4) 0.6118(3) 0.0393(12) Uani 1 1 d .
H15A H 0.4913 0.6191 0.5914 0.059 Uiso 1 1 calc R
H15B H 0.3565 0.5125 0.5523 0.059 Uiso 1 1 calc R
H15C H 0.4869 0.4976 0.6137 0.059 Uiso 1 1 calc R
C16 C 0.2361(3) 0.4115(3) 0.7855(3) 0.0153(8) Uani 1 1 d .
C17 C 0.1091(3) 0.3263(3) 0.7622(3) 0.0238(9) Uani 1 1 d .
H17A H 0.0514 0.3718 0.7615 0.029 Uiso 1 1 calc R
H17B H 0.1188 0.3007 0.8273 0.029 Uiso 1 1 calc R
C18 C 0.0482(4) 0.2100(3) 0.6454(4) 0.0341(11) Uani 1 1 d .
H18A H -0.0350 0.1569 0.6347 0.051 Uiso 1 1 calc R
H18B H 0.1041 0.1635 0.6460 0.051 Uiso 1 1 calc R
H18C H 0.0361 0.2344 0.5802 0.051 Uiso 1 1 calc R
N10 N 0.2308(6) -0.1652(5) 0.2614(5) 0.093(2) Uani 1 1 d .
C19 C 0.2673(6) -0.0815(6) 0.2450(5) 0.0629(17) Uani 1 1 d .
C20 C 0.3187(6) 0.0265(5) 0.2251(5) 0.0712(17) Uani 1 1 d .
H20A H 0.3487 0.1032 0.2970 0.107 Uiso 1 1 calc R
H20B H 0.2517 0.0270 0.1596 0.107 Uiso 1 1 calc R
H20C H 0.3905 0.0221 0.2054 0.107 Uiso 1 1 calc R
N11 N 0.4753(4) 0.2413(4) 0.5336(5) 0.0702(14) Uani 1 1 d .
C21 C 0.4741(5) 0.2339(5) 0.6169(5) 0.0491(13) Uani 1 1 d .
C22 C 0.4741(6) 0.2270(5) 0.7249(5) 0.078(2) Uani 1 1 d .
H22A H 0.5618 0.2488 0.7806 0.116 Uiso 1 1 calc R
H22B H 0.4205 0.1418 0.7060 0.116 Uiso 1 1 calc R
H22C H 0.4398 0.2856 0.7608 0.116 Uiso 1 1 calc R
N12 N 0.3358(6) -0.1034(5) 0.6517(5) 0.116(2) Uani 1 1 d .
C23 C 0.2857(6) -0.1908(5) 0.5669(5) 0.0586(15) Uani 1 1 d .
C24 C 0.2235(4) -0.3029(4) 0.4566(4) 0.0494(13) Uani 1 1 d .
H24A H 0.1466 -0.3588 0.4536 0.074 Uiso 1 1 calc R
H24B H 0.2824 -0.3452 0.4512 0.074 Uiso 1 1 calc R
H24C H 0.1993 -0.2805 0.3903 0.074 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 0.0033 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'
N N 0.0061 0.0033 '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'
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
N7 Cu1 N8 117.76(11) 2_666 1_554
N7 Cu1 N3 120.48(12) 2_666 .
N8 Cu1 N3 121.55(12) 1_554 .
N2 Cu2 N6 124.95(12) 2 .
N2 Cu2 N1 115.61(11) 2 .
N6 Cu2 N1 119.32(11) . .
N4 Cu3 N9 128.18(11) . .
N4 Cu3 N5 116.69(11) . 2_566
N9 Cu3 N5 115.04(12) . 2_566
C1 N1 N2 105.9(3) . .
C1 N1 Cu2 133.0(2) . .
N2 N1 Cu2 121.04(19) . .
C4 N2 N1 106.2(3) . .
C4 N2 Cu2 130.4(2) . 2
N1 N2 Cu2 122.9(2) . 2
C1 N3 C4 104.4(3) . .
C1 N3 Cu1 130.6(2) . .
C4 N3 Cu1 125.0(2) . .
C7 N4 N5 106.2(3) . .
C7 N4 Cu3 132.1(2) . .
N5 N4 Cu3 121.7(2) . .
C10 N5 N4 105.7(3) . .
C10 N5 Cu3 132.7(2) . 2_566
N4 N5 Cu3 120.9(2) . 2_566
C10 N6 C7 103.4(3) . .
C10 N6 Cu2 128.8(2) . .
C7 N6 Cu2 127.1(2) . .
C13 N7 N8 105.7(3) . .
C13 N7 Cu1 132.3(2) . 2_666
N8 N7 Cu1 121.5(2) . 2_666
C16 N8 N7 107.0(3) . .
C16 N8 Cu1 132.1(2) . 1_556
N7 N8 Cu1 120.7(2) . 1_556
C13 N9 C16 104.0(3) . .
C13 N9 Cu3 128.0(2) . .
C16 N9 Cu3 126.8(2) . .
N1 C1 N3 111.6(3) . .
N1 C1 C2 124.2(3) . .
N3 C1 C2 124.2(3) . .
C1 C2 C3 113.1(3) . .
N2 C4 N3 111.9(3) . .
N2 C4 C5 124.6(3) . .
N3 C4 C5 123.5(3) . .
C4 C5 C6 112.3(3) . .
N4 C7 N6 112.4(3) . .
N4 C7 C8 124.2(3) . .
N6 C7 C8 123.4(3) . .
C7 C8 C9 113.2(3) . .
N5 C10 N6 112.3(3) . .
N5 C10 C11 124.1(3) . .
N6 C10 C11 123.5(3) . .
C10 C11 C12 112.8(3) . .
N7 C13 N9 112.1(3) . .
N7 C13 C14 124.2(3) . .
N9 C13 C14 123.8(3) . .
C13 C14 C15 114.0(3) . .
N8 C16 N9 111.2(3) . .
N8 C16 C17 124.4(3) . .
N9 C16 C17 124.4(3) . .
C16 C17 C18 112.9(3) . .
N10 C19 C20 178.0(7) . .
N11 C21 C22 178.9(7) . .
N12 C23 C24 178.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 1.952(3) 2_666
Cu1 N8 1.961(3) 1_554
Cu1 N3 1.961(3) .
Cu2 N2 1.950(3) 2
Cu2 N6 1.960(3) .
Cu2 N1 1.961(3) .
Cu3 N4 1.946(3) .
Cu3 N9 1.953(3) .
Cu3 N5 1.977(3) 2_566
N1 C1 1.343(4) .
N1 N2 1.390(4) .
N2 C4 1.332(4) .
N2 Cu2 1.950(3) 2
N3 C1 1.345(4) .
N3 C4 1.350(4) .
N4 C7 1.320(4) .
N4 N5 1.393(4) .
N5 C10 1.333(4) .
N5 Cu3 1.977(3) 2_566
N6 C10 1.347(4) .
N6 C7 1.355(4) .
N7 C13 1.336(4) .
N7 N8 1.387(4) .
N7 Cu1 1.952(3) 2_666
N8 C16 1.329(4) .
N8 Cu1 1.961(3) 1_556
N9 C13 1.350(4) .
N9 C16 1.363(4) .
C1 C2 1.485(4) .
C2 C3 1.518(5) .
C4 C5 1.489(5) .
C5 C6 1.524(5) .
C7 C8 1.483(5) .
C8 C9 1.525(4) .
C10 C11 1.491(5) .
C11 C12 1.513(5) .
C13 C14 1.473(5) .
C14 C15 1.517(5) .
C16 C17 1.482(5) .
C17 C18 1.520(5) .
N10 C19 1.126(7) .
C19 C20 1.456(7) .
N11 C21 1.137(6) .
C21 C22 1.456(7) .
N12 C23 1.119(6) .
C23 C24 1.445(6) .
