#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:27:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180430 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/99/7209989.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_7209989
loop_
_publ_author_name
'Pan, Jie'
'Jiang, Fei-Long'
'Yuan, Da-Qiang'
'Shan, Xiao-Chen'
'Wu, Ming-Yan'
'Zhou, Kang'
'Gai, Yan-Li'
'Li, Xing-Jun'
'Hong, Mao-Chun'
_publ_section_title
;
 The 3D porous metal--organic frameworks based on bis(pyrazinyl)--trizole:
 structures, photoluminescence and gas adsorption properties
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5673
_journal_paper_doi               10.1039/c3ce40574e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C19 H13 N7 O8 Zn2'
_chemical_formula_weight         598.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 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            4
_cell_length_a                   10.8140(13)
_cell_length_b                   10.8140(13)
_cell_length_c                   25.410(4)
_cell_measurement_reflns_used    8240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4934
_cell_measurement_theta_min      3.0550
_cell_volume                     2971.5(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22870
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.7217
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.276(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0319
_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)+(0.0487P)²+1.6083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3322
_reflns_number_total             3397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40574e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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      P43212
_cod_database_code               7209989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 0.54341(3) 0.54094(3) 0.079250(8) 0.02677(9) Uani 1 1 d .
O1 O 0.4628(2) 0.40525(19) 0.04012(8) 0.0482(5) Uani 1 1 d .
O2 O 0.1993(2) 0.0972(2) 0.13779(7) 0.0437(3) Uani 1 1 d .
O3 O 0.0336(2) 0.0330(2) 0.09791(7) 0.0437(3) Uani 1 1 d .
O4 O -0.1818(6) 0.1796(7) 0.05811(19) 0.207(4) Uani 1 1 d .
H4A H -0.2162 0.2411 0.0729 0.248 Uiso 1 1 d R
H4B H -0.1210 0.1383 0.0700 0.248 Uiso 1 1 d R
N1 N 0.8886(2) 0.8426(2) 0.15828(8) 0.0377(5) Uani 1 1 d .
N2 N 0.6881(3) 0.6931(3) 0.13179(9) 0.0457(6) Uani 1 1 d .
N3 N 0.6427(2) 0.6396(2) 0.02663(7) 0.0283(4) Uani 1 1 d .
N4 N 0.78039(19) 0.78039(19) 0.0000 0.0419(7) Uani 1 2 d S
C1 C 0.7171(4) 0.7166(4) 0.18163(11) 0.0593(9) Uani 1 1 d .
H1 H 0.6680 0.6840 0.2083 0.071 Uiso 1 1 calc R
C2 C 0.8188(3) 0.7888(3) 0.19499(11) 0.0521(9) Uani 1 1 d .
H2 H 0.8386 0.7997 0.2303 0.063 Uiso 1 1 calc R
C3 C 0.8591(3) 0.8206(3) 0.10840(10) 0.0389(7) Uani 1 1 d .
H3 H 0.9066 0.8553 0.0817 0.047 Uiso 1 1 calc R
C4 C 0.7584(3) 0.7466(3) 0.09534(10) 0.0361(5) Uani 1 1 d .
C5 C 0.7282(3) 0.7224(3) 0.04066(10) 0.0342(5) Uani 1 1 d .
C7 C 0.3962(2) 0.3962(2) 0.0000 0.0312(6) Uani 1 2 d S
C8 C 0.2983(2) 0.2983(2) 0.0000 0.0295(6) Uani 1 2 d S
C9 C 0.2648(3) 0.2414(3) 0.04669(9) 0.0331(6) Uani 1 1 d .
H9 H 0.3042 0.2631 0.0779 0.040 Uiso 1 1 calc R
C10 C 0.1727(2) 0.1520(2) 0.04707(9) 0.0312(5) Uani 1 1 d .
C11 C 0.1168(2) 0.1168(2) 0.0000 0.0312(6) Uani 1 2 d S
H11 H 0.0560 0.0560 0.0000 0.037 Uiso 1 2 calc SR
C12 C 0.1336(3) 0.0922(2) 0.09768(10) 0.0344(6) Uani 1 1 d .
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 O3 98.28(9) . 5
O1 Zn1 N3 107.09(8) . .
O3 Zn1 N3 147.57(9) 5 .
O1 Zn1 N1 99.67(10) . 5_465
O3 Zn1 N1 93.26(8) 5 5_465
N3 Zn1 N1 101.85(9) . 5_465
O1 Zn1 O2 91.33(8) . 5
O3 Zn1 O2 58.06(7) 5 5
N3 Zn1 O2 100.73(9) . 5
N1 Zn1 O2 150.65(8) 5_465 5
O1 Zn1 C12 96.67(9) . 5
O3 Zn1 C12 29.16(8) 5 5
N3 Zn1 C12 125.34(9) . 5
N1 Zn1 C12 122.01(8) 5_465 5
O2 Zn1 C12 28.94(8) 5 5
C7 O1 Zn1 136.20(18) . .
C12 O2 Zn1 81.82(16) . 5_455
C12 O3 Zn1 99.27(16) . 5_455
H4A O4 H4B 126.4 . .
C3 N1 C2 117.0(2) . .
C3 N1 Zn1 116.03(17) . 5_565
C2 N1 Zn1 127.01(19) . 5_565
C1 N2 C4 116.4(2) . .
C5 N3 N3 105.49(13) . 7
C5 N3 Zn1 123.06(16) . .
N3 N3 Zn1 131.42(5) 7 .
C5 N4 C5 101.7(3) 7 .
N2 C1 C2 121.8(3) . .
N2 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
N1 C2 C1 121.4(3) . .
N1 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
N1 C3 C4 121.2(2) . .
N1 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
N2 C4 C3 122.1(2) . .
N2 C4 C5 117.3(2) . .
C3 C4 C5 120.6(2) . .
N4 C5 N3 113.7(2) . .
N4 C5 C4 124.2(2) . .
N3 C5 C4 122.2(2) . .
O1 C7 O1 125.0(3) . 7
O1 C7 C8 117.51(16) . .
O1 C7 C8 117.51(16) 7 .
C9 C8 C9 120.1(3) 7 .
C9 C8 C7 119.94(15) 7 .
C9 C8 C7 119.94(15) . .
C8 C9 C10 120.2(2) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C9 C10 C11 119.7(2) . .
C9 C10 C12 120.6(2) . .
C11 C10 C12 119.7(2) . .
C10 C11 C10 120.0(3) . 7
C10 C11 H11 120.0 . .
C10 C11 H11 120.0 7 .
O2 C12 O3 120.7(2) . .
O2 C12 C10 121.5(2) . .
O3 C12 C10 117.8(2) . .
O2 C12 Zn1 69.24(14) . 5_455
O3 C12 Zn1 51.57(12) . 5_455
C10 C12 Zn1 167.88(19) . 5_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9754(19) .
Zn1 O3 2.0190(18) 5
Zn1 N3 2.0193(18) .
Zn1 N1 2.119(2) 5_465
Zn1 O2 2.403(2) 5
Zn1 C12 2.544(2) 5
O1 C7 1.252(2) .
O2 C12 1.244(3) .
O2 Zn1 2.403(2) 5_455
O3 C12 1.256(3) .
O3 Zn1 2.0190(18) 5_455
O4 H4A 0.8496 .
O4 H4B 0.8498 .
N1 C3 1.328(3) .
N1 C2 1.334(4) .
N1 Zn1 2.119(2) 5_565
N2 C1 1.329(4) .
N2 C4 1.331(3) .
N3 C5 1.336(3) .
N3 N3 1.354(3) 7
N4 C5 1.334(3) 7
N4 C5 1.334(3) .
C1 C2 1.391(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.391(3) .
C3 H3 0.9300 .
C4 C5 1.451(3) .
C7 O1 1.252(2) 7
C7 C8 1.497(4) .
C8 C9 1.385(3) 7
C8 C9 1.385(3) .
C9 C10 1.388(3) .
C9 H9 0.9300 .
C10 C11 1.394(3) .
C10 C12 1.500(3) .
C11 C10 1.394(3) 7
C11 H11 0.9300 .
C12 Zn1 2.544(2) 5_455
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 0.500 0.124 525 39 ' '
2 0.500 1.000 0.644 525 39 ' '
