#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:07:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180169 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106559.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_7106559
loop_
_publ_author_name
'Yun Ling,'
'Zhen-Xia Chen'
'Fu-Peng Zhai'
'Ya-Ming Zhou'
'Lin-Hong Weng'
'Dong-Yuan Zhao'
_publ_contact_author_address
;     
Department of Chemistry, 
Fudan University, Shanghai(200433), 
China
;
_publ_contact_author_email       dyzhao@fudan.edu.cn
_publ_contact_author_name        'Dong-Yuan, Zhao'
_publ_section_title
;
 A zinc(II) metal-organic framework based on triazole and dicarboxylate
 ligands for selective adsorption of hexane isomers
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              7197
_journal_paper_doi               10.1039/c1cc12253c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C21 H25 N4 O10 Zn2'
_chemical_formula_weight         624.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.821(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.222(19)
_cell_length_b                   17.716(16)
_cell_length_c                   14.376(13)
_cell_measurement_reflns_used    2912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.42
_cell_volume                     4270(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8880
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0816
_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)+(0.1593P)²+5.7396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2674
_reflns_number_gt                2518
_reflns_number_total             3972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12253c.txt
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7106559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.0000 0.10439(6) 0.5000 0.0302(4) Uani 1 2 d S . .
Zn1 Zn 0.48066(6) 0.5000 1.08497(9) 0.0299(4) Uani 1 2 d S . .
N1 N 0.4722(5) 0.5000 1.2177(7) 0.0321(18) Uani 1 2 d S . .
N2 N 0.4870(3) 0.4620(3) 1.3759(5) 0.0327(12) Uani 1 1 d . . .
N3 N 0.296(3) 0.5000 0.528(6) 0.37(4) Uani 1 2 d S . .
O1 O 0.4002(4) 0.4223(4) 0.9718(5) 0.0624(17) Uani 1 1 d . . .
O2 O 0.4322(4) 0.4201(3) 0.8509(5) 0.0571(16) Uani 1 1 d . . .
O3 O 0.0903(4) 0.1730(4) 0.5924(6) 0.0711(19) Uani 1 1 d . . .
O4 O 0.1483(9) 0.1374(10) 0.5232(15) 0.233(9) Uani 1 1 d . . .
H4A H 0.1658 0.0917 0.5410 0.350 Uiso 1 1 d R . .
O5 O 0.281(3) 0.5000 0.201(6) 0.66(8) Uani 1 2 d S . .
O6 O 0.252(3) 0.5000 0.047(6) 0.72(9) Uani 1 2 d S . .
C1 C 0.3917(5) 0.3992(4) 0.8825(7) 0.0450(19) Uani 1 1 d . . .
C2 C 0.3269(5) 0.3413(5) 0.8067(7) 0.0461(19) Uani 1 1 d . . .
C3 C 0.2740(6) 0.3225(7) 0.8245(9) 0.085(4) Uani 1 1 d . . .
H3 H 0.2765 0.3458 0.8847 0.102 Uiso 1 1 calc R . .
C4 C 0.2152(6) 0.2688(7) 0.7544(9) 0.080(3) Uani 1 1 d . . .
H4 H 0.1810 0.2551 0.7715 0.096 Uiso 1 1 calc R . .
C5 C 0.2066(6) 0.2364(6) 0.6638(8) 0.064(3) Uani 1 1 d . . .
C6 C 0.2649(8) 0.2510(9) 0.6511(12) 0.124(6) Uani 1 1 d . . .
H6 H 0.2653 0.2237 0.5963 0.149 Uiso 1 1 calc R . .
C7 C 0.3217(7) 0.3047(8) 0.7173(10) 0.105(5) Uani 1 1 d . . .
H7 H 0.3573 0.3168 0.7022 0.126 Uiso 1 1 calc R . .
C8 C 0.1416(7) 0.1801(7) 0.5851(10) 0.086(4) Uani 1 1 d . . .
C9 C 0.4771(4) 0.4402(4) 1.2790(6) 0.0365(17) Uani 1 1 d . . .
C10 C 0.4719(7) 0.3605(5) 1.2431(9) 0.074(3) Uani 1 1 d . . .
H10A H 0.5176 0.3332 1.3064 0.111 Uiso 1 1 calc R . .
H10B H 0.4704 0.3588 1.1750 0.111 Uiso 1 1 calc R . .
H10C H 0.4243 0.3379 1.2245 0.111 Uiso 1 1 calc R . .
C11 C 0.221(4) 0.5000 0.418(6) 0.41(5) Uani 1 2 d S . .
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'
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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
O3 Zn2 O3 102.7(5) . 2_556 ?
O3 Zn2 N2 120.9(2) . 8_454 ?
O3 Zn2 N2 102.6(3) 2_556 8_454 ?
O3 Zn2 N2 102.6(3) . 7_557 ?
O3 Zn2 N2 120.9(2) 2_556 7_557 ?
N2 Zn2 N2 108.3(3) 8_454 7_557 ?
O1 Zn1 O1 86.3(4) . 6_565 ?
O1 Zn1 N1 103.9(2) . . ?
O1 Zn1 N1 103.9(2) 6_565 . ?
O1 Zn1 O2 157.2(2) . 5_667 ?
O1 Zn1 O2 88.6(3) 6_565 5_667 ?
N1 Zn1 O2 98.8(2) . 5_667 ?
O1 Zn1 O2 88.6(3) . 2_657 ?
O1 Zn1 O2 157.2(2) 6_565 2_657 ?
N1 Zn1 O2 98.8(2) . 2_657 ?
O2 Zn1 O2 87.6(4) 5_667 2_657 ?
O1 Zn1 Zn1 82.10(17) . 5_667 ?
O1 Zn1 Zn1 82.10(17) 6_565 5_667 ?
N1 Zn1 Zn1 171.6(2) . 5_667 ?
O2 Zn1 Zn1 75.23(16) 5_667 5_667 ?
O2 Zn1 Zn1 75.23(16) 2_657 5_667 ?
C9 N1 C9 104.5(7) . 6_565 ?
C9 N1 Zn1 127.1(4) . . ?
C9 N1 Zn1 127.1(4) 6_565 . ?
C9 N2 N2 106.9(4) . 6_565 ?
C9 N2 Zn2 127.2(5) . 7_557 ?
N2 N2 Zn2 125.84(15) 6_565 7_557 ?
C1 O1 Zn1 124.8(5) . . ?
C1 O2 Zn1 132.4(5) . 5_667 ?
C8 O3 Zn2 126.1(7) . . ?
O2 C1 O1 125.3(7) . . ?
O2 C1 C2 117.5(7) . . ?
O1 C1 C2 117.2(7) . . ?
C3 C2 C7 117.6(8) . . ?
C3 C2 C1 122.0(8) . . ?
C7 C2 C1 120.4(7) . . ?
C2 C3 C4 121.1(9) . . ?
C5 C4 C3 121.9(9) . . ?
C4 C5 C6 116.9(9) . . ?
C4 C5 C8 122.3(9) . . ?
C6 C5 C8 120.5(9) . . ?
C7 C6 C5 121.3(9) . . ?
C6 C7 C2 120.5(9) . . ?
O3 C8 O4 121.6(10) . . ?
O3 C8 C5 118.8(9) . . ?
O4 C8 C5 119.2(10) . . ?
N2 C9 N1 110.8(6) . . ?
N2 C9 C10 124.8(6) . . ?
N1 C9 C10 124.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O3 1.947(6) . ?
Zn2 O3 1.947(6) 2_556 ?
Zn2 N2 2.010(5) 8_454 ?
Zn2 N2 2.010(5) 7_557 ?
Zn1 O1 2.012(6) . ?
Zn1 O1 2.012(5) 6_565 ?
Zn1 N1 2.024(8) . ?
Zn1 O2 2.046(6) 5_667 ?
Zn1 O2 2.046(5) 2_657 ?
Zn1 Zn1 3.017(3) 5_667 ?
N1 C9 1.341(8) . ?
N1 C9 1.341(8) 6_565 ?
N2 C9 1.332(8) . ?
N2 N2 1.345(11) 6_565 ?
N2 Zn2 2.010(5) 7_557 ?
N3 C11 1.40(7) . ?
O1 C1 1.250(10) . ?
O2 C1 1.249(9) . ?
O2 Zn1 2.046(5) 5_667 ?
O3 C8 1.163(11) . ?
O4 C8 1.242(14) . ?
C1 C2 1.514(10) . ?
C2 C3 1.338(12) . ?
C2 C7 1.383(12) . ?
C3 C4 1.391(13) . ?
C4 C5 1.329(13) . ?
C5 C6 1.382(13) . ?
C5 C8 1.504(13) . ?
C6 C7 1.363(14) . ?
C9 C10 1.484(11) . ?
