#------------------------------------------------------------------------------
#$Date: 2016-01-23 05:26:39 +0200 (Sat, 23 Jan 2016) $
#$Revision: 174805 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/85/7118590.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_7118590
loop_
_publ_author_name
'Banerjee, Aparna'
'Nandi, Shyamapada'
'Nasa, Parveen'
'Vaidhyanathan, Ramanathan'
_publ_section_title
;
 Enhancing the carbon capture capacities of a rigid ultra-microporous MOF
 through gate-opening at low CO2 pressures assisted by swiveling oxalate
 pillars.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1851
_journal_page_last               1854
_journal_paper_doi               10.1039/c5cc08172f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         Zn2(C2O4)(C2H3N4)2
_chemical_formula_sum            'C6 H5 N8 O4 Zn2'
_chemical_formula_weight         383.92
_chemical_name_common            'Zinc aminotriazolato oxalate'
_chemical_name_systematic        'Zinc aminotriazolato oxalate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.360(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9818(10)
_cell_length_b                   13.8656(13)
_cell_length_c                   12.4104(12)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.21
_cell_measurement_theta_min      3.19
_cell_volume                     1490.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'D8 Venture APEX-II'
_diffrn_measurement_method       'CMOS-Photon 100'
_diffrn_radiation_monochromator  Micro-focus
_diffrn_radiation_source         Micro-focus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.394
_diffrn_reflns_theta_min         4.881
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS;Universitat Gottingen,1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+25.3521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2649
_reflns_number_total             2952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08172f2.cif
_cod_data_source_block           trial1_a_EtOH_squeezed
_cod_database_code               7118590
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55746(14) 0.51982(7) 0.36378(8) 0.0266(3) Uani 1 1 d . . . . .
Zn2 Zn -0.09022(14) 0.59433(7) 0.06512(8) 0.0258(3) Uani 1 1 d . . . . .
N1 N 0.5706(10) 0.3962(5) 0.4511(6) 0.0322(17) Uani 1 1 d . . . . .
O4 O 0.8487(11) 0.6459(5) 0.2052(7) 0.057(2) Uani 1 1 d . . . . .
N7 N 0.1266(9) 0.5458(5) 0.1241(5) 0.0311(17) Uani 1 1 d . . . . .
N6 N 0.1776(9) 0.4587(5) 0.0910(6) 0.0296(16) Uani 1 1 d . . . . .
O2 O 0.7116(9) 0.6102(5) 0.3242(6) 0.0470(18) Uani 1 1 d . . . . .
N2 N 0.4966(9) 0.3749(5) 0.5345(6) 0.0311(17) Uani 1 1 d . . . . .
N3 N 0.5688(11) 0.2374(5) 0.4716(6) 0.038(2) Uani 1 1 d . . . . .
O3 O 0.8019(11) 0.4707(5) 0.1198(6) 0.056(2) Uani 1 1 d . . . . .
O1 O 0.6735(11) 0.4342(5) 0.2461(6) 0.057(2) Uani 1 1 d . . . . .
N5 N 0.3562(10) 0.5128(6) 0.2379(6) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.7652(12) 0.5902(6) 0.2449(8) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.4436(13) 0.2311(5) 0.6174(7) 0.055(3) Uani 1 1 d . . . . .
H4A H 0.4039 0.2625 0.6648 0.066 Uiso 1 1 calc R U . . .
H4B H 0.4477 0.1677 0.6190 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6102(14) 0.3128(6) 0.4167(8) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.6622 0.3061 0.3597 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2365(11) 0.5750(7) 0.2122(7) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.4982(11) 0.2801(6) 0.5425(7) 0.0296(19) Uani 1 1 d . . . . .
C1 C 0.7449(12) 0.4897(7) 0.1993(7) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.3149(12) 0.4419(7) 0.1597(7) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.4069(19) 0.3544(11) 0.1497(13) 0.033(4) Uiso 0.483(16) 1 d . . P A 1
H8A H 0.3700 0.3119 0.0966 0.040 Uiso 0.483(16) 1 calc R U P A 1
H8B H 0.4980 0.3453 0.1968 0.040 Uiso 0.483(16) 1 calc R U P A 1
N9 N 0.220(2) 0.6638(13) 0.2670(15) 0.052(5) Uiso 0.517(16) 1 d . . P A 2
H9A H 0.1366 0.6993 0.2423 0.063 Uiso 0.517(16) 1 calc R U P A 2
H9B H 0.2931 0.6829 0.3254 0.063 Uiso 0.517(16) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N1 Zn1 O2 135.4(3) . .
N1 Zn1 N5 106.4(3) . .
O2 Zn1 N5 111.4(3) . .
N1 Zn1 N2 105.2(3) . 3_666
O2 Zn1 N2 89.9(3) . 3_666
N5 Zn1 N2 101.3(3) . 3_666
N1 Zn1 O1 86.1(3) . .
O2 Zn1 O1 73.4(3) . .
N5 Zn1 O1 87.1(3) . .
N2 Zn1 O1 163.2(3) 3_666 .
N7 Zn2 N6 108.6(3) . 3_565
N7 Zn2 N3 105.4(3) . 2
N6 Zn2 N3 100.0(3) 3_565 2
N7 Zn2 O4 104.8(3) . 1_455
N6 Zn2 O4 143.3(3) 3_565 1_455
N3 Zn2 O4 85.1(3) 2 1_455
N7 Zn2 O3 95.3(3) . 1_455
N6 Zn2 O3 85.4(3) 3_565 1_455
N3 Zn2 O3 155.4(3) 2 1_455
O4 Zn2 O3 76.8(2) 1_455 1_455
C3 N1 N2 106.1(7) . .
C3 N1 Zn1 123.9(6) . .
N2 N1 Zn1 127.2(5) . .
C2 O4 Zn2 115.5(6) . 1_655
C5 N7 N6 106.0(7) . .
C5 N7 Zn2 129.6(6) . .
N6 N7 Zn2 123.1(5) . .
C6 N6 N7 106.7(7) . .
C6 N6 Zn2 127.7(6) . 3_565
N7 N6 Zn2 121.5(5) . 3_565
C2 O2 Zn1 119.4(6) . .
C4 N2 N1 105.5(7) . .
C4 N2 Zn1 131.0(6) . 3_666
N1 N2 Zn1 122.4(5) . 3_666
C4 N3 C3 103.2(7) . .
C4 N3 Zn2 131.0(6) . 2_545
C3 N3 Zn2 125.4(6) . 2_545
C1 O3 Zn2 113.0(6) . 1_655
C1 O1 Zn1 110.5(6) . .
C5 N5 C6 104.1(8) . .
C5 N5 Zn1 129.5(6) . .
C6 N5 Zn1 126.5(7) . .
O2 C2 O4 124.7(8) . .
O2 C2 C1 118.4(8) . .
O4 C2 C1 116.5(8) . .
C4 N4 H4A 120.0 . .
C4 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
N1 C3 N3 112.5(8) . .
N1 C3 H3 123.8 . .
N3 C3 H3 123.8 . .
N7 C5 N5 111.9(8) . .
N7 C5 N9 120.3(11) . .
N5 C5 N9 127.8(11) . .
N2 C4 N4 123.9(8) . .
N2 C4 N3 112.7(8) . .
N4 C4 N3 123.3(8) . .
O1 C1 O3 127.4(9) . .
O1 C1 C2 115.2(8) . .
O3 C1 C2 117.3(8) . .
N6 C6 N5 111.3(9) . .
N6 C6 N8 122.2(9) . .
N5 C6 N8 126.5(10) . .
C6 N8 H8A 120.0 . .
C6 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C5 N9 H9A 120.0 . .
C5 N9 H9B 120.0 . .
H9A N9 H9B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.015(7) .
Zn1 O2 2.022(7) .
Zn1 N5 2.054(8) .
Zn1 N2 2.070(7) 3_666
Zn1 O1 2.331(7) .
Zn2 N7 2.006(8) .
Zn2 N6 2.026(7) 3_565
Zn2 N3 2.056(7) 2
Zn2 O4 2.083(7) 1_455
Zn2 O3 2.165(7) 1_455
N1 C3 1.314(11) .
N1 N2 1.401(10) .
O4 C2 1.263(11) .
O4 Zn2 2.083(7) 1_655
N7 C5 1.327(11) .
N7 N6 1.392(9) .
N6 C6 1.321(12) .
N6 Zn2 2.026(7) 3_565
O2 C2 1.236(11) .
N2 C4 1.318(11) .
N2 Zn1 2.070(7) 3_666
N3 C4 1.350(11) .
N3 C3 1.352(11) .
N3 Zn2 2.056(7) 2_545
O3 C1 1.253(11) .
O3 Zn2 2.165(7) 1_655
O1 C1 1.240(11) .
N5 C5 1.348(13) .
N5 C6 1.363(12) .
C2 C1 1.497(12) .
N4 C4 1.344(11) .
N4 H4A 0.8800 .
N4 H4B 0.8800 .
C3 H3 0.9500 .
C5 N9 1.434(19) .
C6 N8 1.491(18) .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 H9A 0.8800 .
N9 H9B 0.8800 .
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 0.500 208 59 ' '
2 0.500 1.000 0.000 208 59 ' '
