#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209280.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_7209280
loop_
_publ_author_name
'Liu, Bo'
'Zhao, Ruili'
'Yang, Guoping'
'Hou, Lei'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Two isostructural amine-functionalized 3D self-penetrating microporous
 MOFs exhibiting high sorption selectivity for CO2
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2057
_journal_paper_doi               10.1039/c3ce26800d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C6 H5 N4 O2 Zn'
_chemical_formula_weight         230.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.6672(6)
_cell_length_b                   12.6672(6)
_cell_length_c                   25.4399(18)
_cell_measurement_reflns_used    3309
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.201
_cell_measurement_theta_min      2.890
_cell_volume                     4082.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20221
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  0.5874
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       0.0045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0414
_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)+(0.0603P)²+12.7361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                1686
_reflns_number_total             2051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26800d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P4/nnc
_cod_original_formula_sum        C6H5N4O2Zn
_cod_database_code               7209280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-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 0.96052(3) 0.06672(4) 0.562588(16) 0.0249(2) Uani 1 1 d .
O1 O 0.8533(3) 0.0520(4) 0.61652(14) 0.0691(12) Uani 1 1 d .
O2 O 0.9882(3) 0.0883(3) 0.66743(15) 0.0565(10) Uani 1 1 d .
N1 N 0.9775(3) 0.2248(3) 0.54913(12) 0.0305(8) Uani 1 1 d .
N2 N 0.8698(3) 0.0270(3) 0.50008(12) 0.0283(7) Uani 1 1 d .
N3 N 1.1015(3) 0.0025(3) 0.55081(12) 0.0267(7) Uani 1 1 d .
N4 N 1.1962(3) 0.0308(4) 0.62946(14) 0.0566(13) Uani 1 1 d .
H4A H 1.1397 0.0483 0.6461 0.068 Uiso 1 1 calc R
H4B H 1.2559 0.0305 0.6455 0.068 Uiso 1 1 calc R
C1 C 0.8929(4) 0.0712(4) 0.66111(19) 0.0461(12) Uani 1 1 d .
C2 C 0.8178(4) 0.0731(4) 0.70713(16) 0.0400(11) Uani 1 1 d .
C3 C 0.8573(4) 0.0737(5) 0.7575(2) 0.0537(13) Uani 1 1 d .
H3 H 0.9299 0.0750 0.7628 0.064 Uiso 1 1 calc R
C4 C 0.7106(4) 0.0724(5) 0.69936(18) 0.0557(15) Uani 1 1 d .
H4 H 0.6834 0.0711 0.6654 0.067 Uiso 1 1 calc R
C5 C 1.1912(3) 0.0042(3) 0.57896(15) 0.0297(9) Uani 1 1 d .
C6 C 0.7679(3) 0.0399(3) 0.49889(15) 0.0324(9) Uani 1 1 d .
H6 H 0.7284 0.0593 0.5282 0.039 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'
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
O1 Zn1 N3 134.21(17) . .
O1 Zn1 N2 97.70(16) . .
N3 Zn1 N2 106.87(13) . .
O1 Zn1 N1 106.66(17) . .
N3 Zn1 N1 106.36(14) . .
N2 Zn1 N1 99.89(13) . .
C1 O1 Zn1 109.8(3) . .
C5 N1 C6 103.3(3) 4_665 12_656
C5 N1 Zn1 134.8(3) 4_665 .
C6 N1 Zn1 121.9(3) 12_656 .
C6 N2 N3 105.7(3) . 9_756
C6 N2 Zn1 123.4(3) . .
N3 N2 Zn1 130.3(2) 9_756 .
C5 N3 N2 106.2(3) . 9_756
C5 N3 Zn1 132.3(3) . .
N2 N3 Zn1 119.0(2) 9_756 .
C5 N4 H4A 120.0 . .
C5 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
O2 C1 O1 122.5(4) . .
O2 C1 C2 120.8(5) . .
O1 C1 C2 116.7(5) . .
C4 C2 C3 119.6(4) . .
C4 C2 C1 120.8(5) . .
C3 C2 C1 119.6(5) . .
C2 C3 C4 120.6(5) . 5_656
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 5_656 .
C2 C4 C3 119.8(5) . 5_656
C2 C4 H4 120.1 . .
C3 C4 H4 120.1 5_656 .
N4 C5 N3 124.0(4) . .
N4 C5 N1 124.7(4) . 3_645
N3 C5 N1 111.3(3) . 3_645
N2 C6 N1 113.5(3) . 11_666
N2 C6 H6 123.2 . .
N1 C6 H6 123.2 11_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.940(3) .
Zn1 N3 1.985(3) .
Zn1 N2 2.026(3) .
Zn1 N1 2.043(3) .
O1 C1 1.264(6) .
O2 C1 1.237(7) .
N1 C5 1.350(5) 4_665
N1 C6 1.356(5) 12_656
N2 C6 1.301(5) .
N2 N3 1.396(4) 9_756
N3 C5 1.343(5) .
N3 N2 1.396(4) 9_756
N4 C5 1.330(5) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
C1 C2 1.508(6) .
C2 C4 1.372(7) .
C2 C3 1.376(7) .
C3 C4 1.395(7) 5_656
C3 H3 0.9300 .
C4 C3 1.395(7) 5_656
C4 H4 0.9300 .
C5 N1 1.350(5) 3_645
C6 N1 1.356(5) 11_666
C6 H6 0.9300 .
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
N3 Zn1 O1 C1 55.9(4) . .
N2 Zn1 O1 C1 178.6(4) . .
N1 Zn1 O1 C1 -78.6(4) . .
O1 Zn1 N1 C5 59.2(4) . 4_665
N3 Zn1 N1 C5 -88.6(4) . 4_665
N2 Zn1 N1 C5 160.4(4) . 4_665
O1 Zn1 N1 C6 -120.3(3) . 12_656
N3 Zn1 N1 C6 91.9(3) . 12_656
N2 Zn1 N1 C6 -19.1(4) . 12_656
O1 Zn1 N2 C6 26.7(4) . .
N3 Zn1 N2 C6 167.6(3) . .
N1 Zn1 N2 C6 -81.8(3) . .
O1 Zn1 N2 N3 -163.9(3) . 9_756
N3 Zn1 N2 N3 -23.0(4) . 9_756
N1 Zn1 N2 N3 87.6(3) . 9_756
O1 Zn1 N3 C5 -61.5(5) . .
N2 Zn1 N3 C5 179.2(4) . .
N1 Zn1 N3 C5 73.2(4) . .
O1 Zn1 N3 N2 139.3(3) . 9_756
N2 Zn1 N3 N2 19.9(4) . 9_756
N1 Zn1 N3 N2 -86.1(3) . 9_756
Zn1 O1 C1 O2 -5.1(6) . .
Zn1 O1 C1 C2 174.6(3) . .
O2 C1 C2 C4 168.7(5) . .
O1 C1 C2 C4 -11.1(7) . .
O2 C1 C2 C3 -12.4(7) . .
O1 C1 C2 C3 167.9(5) . .
C4 C2 C3 C4 0.8(7) . 5_656
C1 C2 C3 C4 -178.2(5) . 5_656
C3 C2 C4 C3 0.8(8) . 5_656
C1 C2 C4 C3 179.7(5) . 5_656
N2 N3 C5 N4 178.8(4) 9_756 .
Zn1 N3 C5 N4 17.6(7) . .
N2 N3 C5 N1 -0.1(4) 9_756 3_645
Zn1 N3 C5 N1 -161.3(3) . 3_645
N3 N2 C6 N1 -0.6(5) 9_756 11_666
Zn1 N2 C6 N1 171.0(3) . 11_666
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
1 0.250 0.250 0.747 483.3 166.0
2 0.250 0.750 0.410 19.4 0.6
3 0.250 0.750 0.090 19.4 0.1
4 0.250 0.750 0.910 19.4 0.6
5 0.250 0.750 0.590 19.4 0.2
6 0.750 0.750 0.246 483.2 165.9
7 0.750 0.250 0.590 19.5 0.2
8 0.750 0.250 0.910 19.3 0.6
9 0.750 0.250 0.090 19.4 0.1
10 0.750 0.250 0.410 19.4 0.5
