#------------------------------------------------------------------------------
#$Date: 2015-06-04 12:19:12 +0300 (Thu, 04 Jun 2015) $
#$Revision: 137890 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220666.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_7220666
loop_
_publ_author_name
'Hu, Xiao-Li'
'Qin, Chao'
'Zhao, Liang'
'Liu, Fu-Hong'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 Assembly of Zn-metal organic frameworks based on a N-rich ligand:
 selective sorption for CO2and luminescence sensing of nitro explosives
;
_journal_issue                   61
_journal_name_full               'RSC Adv.'
_journal_page_first              49606
_journal_paper_doi               10.1039/C5RA05945C
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C28 H18 N12 O8 Zn3'
_chemical_formula_weight         846.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-27 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 96.789(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   20.861(5)
_cell_length_b                   15.959(5)
_cell_length_c                   13.286(5)
_cell_measurement_reflns_used    12423
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.611
_cell_volume                     4392(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12423
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_T_max  0.6697
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0470
_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)+(0.0694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                2731
_reflns_number_total             3858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra05945c2.cif
_cod_data_source_block           1
_cod_database_code               7220666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn1 Zn 1.0000 0.36265(5) 0.2500 0.0307(2) Uani 1 2 d S
Zn2 Zn 0.82918(2) 0.44368(3) 0.01080(4) 0.0331(2) Uani 1 1 d .
C1 C 0.8490(3) 0.5813(4) 0.1636(4) 0.0576(16) Uani 1 1 d .
H1 H 0.8889 0.5602 0.1906 0.069 Uiso 1 1 calc R
C2 C 0.7573(2) 0.5931(3) 0.0723(4) 0.0416(12) Uani 1 1 d .
H2 H 0.7215 0.5825 0.0252 0.050 Uiso 1 1 calc R
C3 C 0.8237(3) 0.6525(4) 0.1909(5) 0.0644(18) Uani 1 1 d .
H3 H 0.8420 0.6895 0.2402 0.077 Uiso 1 1 calc R
C4 C 0.7223(2) 0.7321(3) 0.1289(4) 0.0357(11) Uani 1 1 d .
C5 C 0.6591(3) 0.7232(4) 0.0871(5) 0.0595(17) Uani 1 1 d .
H5 H 0.6444 0.6717 0.0610 0.071 Uiso 1 1 calc R
C6 C 0.6174(2) 0.7906(3) 0.0838(5) 0.0518(15) Uani 1 1 d .
H6 H 0.5747 0.7841 0.0559 0.062 Uiso 1 1 calc R
C7 C 0.6389(2) 0.8679(3) 0.1218(4) 0.0327(11) Uani 1 1 d .
C8 C 0.7027(2) 0.8751(3) 0.1633(4) 0.0462(13) Uani 1 1 d .
H8 H 0.7181 0.9265 0.1884 0.055 Uiso 1 1 calc R
C9 C 0.7437(2) 0.8071(3) 0.1679(4) 0.0458(13) Uani 1 1 d .
H9 H 0.7861 0.8126 0.1977 0.055 Uiso 1 1 calc R
C10 C 0.5950(2) 0.9391(3) 0.1175(3) 0.0313(11) Uani 1 1 d .
C11 C 0.8893(2) 0.3028(3) 0.1401(3) 0.0312(11) Uani 1 1 d .
C12 C 0.8370(2) 0.2417(3) 0.1075(4) 0.0408(12) Uani 1 1 d .
H12A H 0.8022 0.2605 0.0631 0.049 Uiso 1 1 calc R
C13 C 0.8366(2) 0.1645(3) 0.1367(4) 0.0438(13) Uani 1 1 d .
H13A H 0.8710 0.1453 0.1815 0.053 Uiso 1 1 calc R
C14 C 0.7841(3) 0.1055(4) 0.1024(5) 0.0588(15) Uani 1 1 d U
N1 N 0.80784(19) 0.5432(3) 0.0898(3) 0.0407(10) Uani 1 1 d .
N2 N 0.76478(19) 0.6617(3) 0.1323(3) 0.0411(10) Uani 1 1 d .
N3 N 0.60498(17) 1.0142(2) 0.0765(3) 0.0334(9) Uani 1 1 d .
N4 N 0.55173(18) 1.0618(2) 0.0881(3) 0.0363(10) Uani 1 1 d .
N5 N 0.51256(18) 1.0169(3) 0.1358(3) 0.0373(10) Uani 1 1 d .
N6 N 0.53867(17) 0.9399(2) 0.1549(3) 0.0318(9) Uani 1 1 d .
O1 O 0.88412(14) 0.3782(2) 0.1134(2) 0.0363(8) Uani 1 1 d .
O2 O 0.93789(14) 0.2771(2) 0.1969(3) 0.0396(8) Uani 1 1 d .
O3 O 0.7904(2) 0.0306(3) 0.1226(3) 0.0704(8) Uani 1 1 d U
O4 O 0.7357(2) 0.1320(3) 0.0483(3) 0.0704(8) Uani 1 1 d U
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'
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'
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
O2 Zn1 O2 91.46(19) . 2_755
O2 Zn1 N6 120.10(15) . 3_545
O2 Zn1 N6 111.00(14) 2_755 3_545
O2 Zn1 N6 111.00(14) . 4_645
O2 Zn1 N6 120.10(15) 2_755 4_645
N6 Zn1 N6 104.0(2) 3_545 4_645
O4 Zn2 O1 105.91(15) 7_655 .
O4 Zn2 N1 122.07(18) 7_655 .
O1 Zn2 N1 101.93(16) . .
O4 Zn2 N3 118.17(18) 7_655 7_665
O1 Zn2 N3 101.22(14) . 7_665
N1 Zn2 N3 104.39(16) . 7_665
C3 C1 N1 110.0(5) . .
C3 C1 H1 125.0 . .
N1 C1 H1 125.0 . .
N1 C2 N2 110.5(5) . .
N1 C2 H2 124.8 . .
N2 C2 H2 124.8 . .
C1 C3 N2 107.0(5) . .
C1 C3 H3 126.5 . .
N2 C3 H3 126.5 . .
C9 C4 C5 120.1(5) . .
C9 C4 N2 120.5(4) . .
C5 C4 N2 119.5(5) . .
C4 C5 C6 120.1(5) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.5(5) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 118.2(4) . .
C8 C7 C10 121.4(4) . .
C6 C7 C10 120.4(4) . .
C9 C8 C7 121.0(5) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C4 C9 C8 120.1(5) . .
C4 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
N6 C10 N3 109.2(4) . .
N6 C10 C7 124.9(4) . .
N3 C10 C7 125.9(4) . .
O1 C11 O2 121.1(4) . .
O1 C11 C12 120.7(4) . .
O2 C11 C12 118.2(4) . .
C13 C12 C11 124.6(4) . .
C13 C12 H12A 117.7 . .
C11 C12 H12A 117.7 . .
C12 C13 C14 123.3(5) . .
C12 C13 H13A 118.4 . .
C14 C13 H13A 118.4 . .
O3 C14 O4 121.2(5) . .
O3 C14 C13 119.9(5) . .
O4 C14 C13 118.8(5) . .
C2 N1 C1 106.2(4) . .
C2 N1 Zn2 127.9(4) . .
C1 N1 Zn2 125.1(3) . .
C2 N2 C3 106.3(4) . .
C2 N2 C4 126.2(4) . .
C3 N2 C4 127.3(4) . .
C10 N3 N4 106.5(4) . .
C10 N3 Zn2 132.8(3) . 7_665
N4 N3 Zn2 119.8(3) . 7_665
N5 N4 N3 108.2(4) . .
N4 N5 N6 109.1(4) . .
C10 N6 N5 107.0(4) . .
C10 N6 Zn1 132.0(3) . 3_455
N5 N6 Zn1 119.6(3) . 3_455
C11 O1 Zn2 136.5(3) . .
C11 O2 Zn1 116.2(3) . .
C14 O4 Zn2 120.6(4) . 7_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.955(3) .
Zn1 O2 1.955(3) 2_755
Zn1 N6 2.002(4) 3_545
Zn1 N6 2.002(4) 4_645
Zn2 O4 1.913(4) 7_655
Zn2 O1 1.973(3) .
Zn2 N1 1.983(4) .
Zn2 N3 2.015(4) 7_665
C1 C3 1.322(7) .
C1 N1 1.366(7) .
C1 H1 0.9300 .
C2 N1 1.320(6) .
C2 N2 1.352(6) .
C2 H2 0.9300 .
C3 N2 1.383(6) .
C3 H3 0.9300 .
C4 C9 1.358(7) .
C4 C5 1.377(7) .
C4 N2 1.429(6) .
C5 C6 1.380(7) .
C5 H5 0.9300 .
C6 C7 1.386(7) .
C6 H6 0.9300 .
C7 C8 1.384(6) .
C7 C10 1.455(6) .
C8 C9 1.379(7) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N6 1.330(5) .
C10 N3 1.343(6) .
C11 O1 1.256(5) .
C11 O2 1.259(5) .
C11 C12 1.488(6) .
C12 C13 1.291(7) .
C12 H12A 0.9300 .
C13 C14 1.474(7) .
C13 H13A 0.9300 .
C14 O3 1.229(7) .
C14 O4 1.243(6) .
N3 N4 1.370(5) .
N3 Zn2 2.015(4) 7_665
N4 N5 1.306(5) .
N5 N6 1.356(5) .
N6 Zn1 2.002(4) 3_455
O4 Zn2 1.913(4) 7_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.009 799 46 ' '
2 0.500 0.500 -0.006 799 46 ' '
