data_global

_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Banerjee, Rahul'
_publ_contact_author_email       r.banerjee@ncl.res.in

_publ_section_title              
;
Amino Functionalized Zeolitic Tetrazolate Framework
(ZTF) with High Capacity for Storage of Carbon Dioxide
;
_publ_contact_author             
;

Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India

;

_publ_contact_author_fax         '91 020 2590 2636'

_publ_contact_author_phone       '91 020 2590 2535'
loop_
_publ_author_name
R.Banerjee
T.Panda
P.Pachfule
J.Jiang
Y.Chen

# Attachment '- ZTF-1.txt'

data_rbtp119t
_database_code_depnum_ccdc_archive 'CCDC 779031'
#TrackingRef '- ZTF-1.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Zn-Tetrazole
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H4 N10 Zn, C3 H6 N O'
_chemical_formula_sum            'C5 H10 N11 O Zn'
_chemical_formula_weight         305.61

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   13.330(3)
_cell_length_b                   15.327(3)
_cell_length_c                   8.7796(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 131.20(2)
_cell_angle_gamma                90.00
_cell_volume                     1349.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    819
_cell_measurement_theta_min      4.78
_cell_measurement_theta_max      23.01

_exptl_crystal_description       Prismic
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7544
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         28.09
_reflns_number_total             3042
_reflns_number_gt                2879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(1)
_refine_ls_number_reflns         3042
_refine_ls_number_parameters     174
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn -0.02543(5) 0.86229(2) 0.13267(6) 0.02280(16) Uani 1 1 d . . .
N1 N 0.1166(4) 0.7736(3) 0.2790(6) 0.0277(8) Uani 1 1 d . . .
N2 N 0.0892(4) 0.6936(3) 0.1921(7) 0.0396(10) Uani 1 1 d . . .
N3 N 0.3142(5) 0.8363(4) 0.5804(9) 0.0487(14) Uani 1 1 d . . .
H3A H 0.2704 0.8770 0.5444 0.073 Uiso 1 1 d . . .
H3B H 0.4017 0.8296 0.6968 0.073 Uiso 1 1 d . . .
N4 N 0.2978(4) 0.6947(3) 0.4600(7) 0.0278(9) Uani 1 1 d . . .
N5 N 0.1938(5) 0.6472(3) 0.2972(9) 0.0398(11) Uani 1 1 d . . .
N6 N 0.1224(5) 0.9468(3) 0.0400(8) 0.0432(11) Uani 1 1 d . . .
N7 N 0.1248(4) 1.0128(3) -0.0452(8) 0.0433(12) Uani 1 1 d . . .
N8 N -0.0057(4) 0.9344(3) -0.0355(7) 0.0280(9) Uani 1 1 d . . .
N9 N -0.0003(4) 0.9525(3) 0.3188(7) 0.0302(9) Uani 1 1 d . . .
N10 N -0.2087(5) 1.0089(4) -0.2802(11) 0.0600(18) Uani 1 1 d . . .
H10A H -0.2449 1.0610 -0.3085 0.090 Uiso 1 1 d . . .
H10B H -0.2475 0.9719 -0.2631 0.090 Uiso 1 1 d . . .
C1 C 0.2471(4) 0.7720(3) 0.4455(7) 0.0263(9) Uani 1 1 d . . .
C2 C -0.0774(5) 0.9981(3) -0.1715(7) 0.0289(9) Uani 1 1 d . . .
O1 O 0.5781(8) 0.8583(4) 0.0392(14) 0.046(2) Uani 0.57 1 d P . .
N11 N 0.4621(11) 0.7963(5) 0.1099(16) 0.076(2) Uani 1 1 d . . .
C3 C 0.5059(11) 0.8653(6) 0.0846(15) 0.085(3) Uani 1 1 d . . .
C4 C 0.3687(11) 0.7968(10) 0.1477(18) 0.105(4) Uani 1 1 d . . .
H4A H 0.4035 0.7605 0.2623 0.158 Uiso 1 1 calc R . .
H4B H 0.2835 0.7748 0.0307 0.158 Uiso 1 1 calc R . .
H4C H 0.3585 0.8553 0.1746 0.158 Uiso 1 1 calc R . .
C5 C 0.4987(13) 0.7080(6) 0.079(2) 0.107(4) Uani 1 1 d . . .
H5A H 0.4194 0.6794 -0.0362 0.161 Uiso 1 1 calc R . .
H5B H 0.5405 0.6726 0.1972 0.161 Uiso 1 1 calc R . .
H5C H 0.5592 0.7162 0.0557 0.161 Uiso 1 1 calc R . .
O1A O 0.467(2) 0.9514(6) 0.111(4) 0.077(5) Uani 0.43 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0154(2) 0.0185(2) 0.0276(2) 0.0004(3) 0.01119(18) 0.0003(3)
N1 0.019(2) 0.022(2) 0.031(2) 0.0015(16) 0.0114(18) 0.0003(16)
N2 0.023(2) 0.028(2) 0.046(2) -0.0087(19) 0.0132(19) 0.0026(18)
N3 0.023(2) 0.034(2) 0.052(3) -0.017(2) 0.009(2) 0.006(2)
N4 0.0165(18) 0.024(2) 0.034(2) -0.0050(18) 0.0128(16) -0.0010(16)
N5 0.021(2) 0.028(2) 0.050(3) -0.0118(19) 0.014(2) -0.0008(16)
N6 0.026(2) 0.042(3) 0.056(3) 0.020(2) 0.025(2) 0.006(2)
N7 0.021(2) 0.039(3) 0.058(3) 0.019(2) 0.021(2) 0.0047(19)
N8 0.0196(19) 0.027(2) 0.036(2) 0.0071(17) 0.0173(18) 0.0055(17)
N9 0.0192(19) 0.026(2) 0.043(2) -0.0054(18) 0.0196(19) -0.0042(16)
N10 0.025(2) 0.050(3) 0.086(4) 0.043(3) 0.028(3) 0.013(2)
C1 0.0149(19) 0.026(2) 0.029(2) 0.0019(16) 0.0105(18) 0.0034(16)
C2 0.0234(19) 0.022(2) 0.035(2) 0.0011(19) 0.0168(18) 0.0001(17)
O1 0.046(4) 0.050(5) 0.069(5) -0.031(4) 0.049(4) -0.029(3)
N11 0.082(5) 0.090(5) 0.070(5) -0.010(5) 0.056(5) -0.001(6)
C3 0.066(6) 0.076(6) 0.057(5) -0.025(4) 0.016(4) -0.030(4)
C4 0.088(7) 0.161(13) 0.094(7) 0.010(8) 0.072(6) 0.002(8)
C5 0.177(13) 0.054(5) 0.137(10) 0.002(6) 0.123(11) 0.017(7)
O1A 0.069(8) 0.035(5) 0.130(14) -0.035(10) 0.066(10) -0.012(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 N1 1.969(4) . ?
Zn1 N4 1.976(4) 4_464 ?
Zn1 N9 1.993(5) . ?
Zn1 N8 1.996(4) . ?
N1 C1 1.346(6) . ?
N1 N2 1.361(6) . ?
N2 N5 1.268(6) . ?
N3 C1 1.333(7) . ?
N3 H3A 0.7662 . ?
N3 H3B 0.9197 . ?
N4 C1 1.329(6) . ?
N4 N5 1.372(7) . ?
N4 Zn1 1.976(4) 4_565 ?
N6 N7 1.272(7) . ?
N6 N8 1.378(6) . ?
N7 N9 1.366(6) 2_574 ?
N8 C2 1.337(6) . ?
N9 C2 1.324(6) 2_575 ?
N9 N7 1.366(6) 2_575 ?
N10 C2 1.342(7) . ?
N10 H10A 0.8799 . ?
N10 H10B 0.8453 . ?
C2 N9 1.324(6) 2_574 ?
O1 C3 1.266(15) . ?
N11 C3 1.295(13) . ?
N11 C4 1.486(13) . ?
N11 C5 1.524(11) . ?
C3 O1A 1.488(16) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
N1 Zn1 N4 110.1(2) . 4_464 ?
N1 Zn1 N9 111.93(18) . . ?
N4 Zn1 N9 114.01(18) 4_464 . ?
N1 Zn1 N8 109.03(18) . . ?
N4 Zn1 N8 110.41(18) 4_464 . ?
N9 Zn1 N8 100.91(19) . . ?
C1 N1 N2 105.7(4) . . ?
C1 N1 Zn1 136.1(3) . . ?
N2 N1 Zn1 117.9(3) . . ?
N5 N2 N1 109.7(4) . . ?
C1 N3 H3A 110.7 . . ?
C1 N3 H3B 121.5 . . ?
H3A N3 H3B 127.8 . . ?
C1 N4 N5 105.8(4) . . ?
C1 N4 Zn1 137.9(3) . 4_565 ?
N5 N4 Zn1 116.2(3) . 4_565 ?
N2 N5 N4 109.5(4) . . ?
N7 N6 N8 109.2(4) . . ?
N6 N7 N9 109.6(4) . 2_574 ?
C2 N8 N6 105.1(4) . . ?
C2 N8 Zn1 134.4(4) . . ?
N6 N8 Zn1 116.4(3) . . ?
C2 N9 N7 105.8(4) 2_575 2_575 ?
C2 N9 Zn1 137.0(4) 2_575 . ?
N7 N9 Zn1 115.9(3) 2_575 . ?
C2 N10 H10A 121.9 . . ?
C2 N10 H10B 117.1 . . ?
H10A N10 H10B 111.9 . . ?
N4 C1 N3 124.9(4) . . ?
N4 C1 N1 109.4(4) . . ?
N3 C1 N1 125.6(4) . . ?
N9 C2 N8 110.3(4) 2_574 . ?
N9 C2 N10 126.0(5) 2_574 . ?
N8 C2 N10 123.8(5) . . ?
C3 N11 C4 125.0(11) . . ?
C3 N11 C5 117.5(11) . . ?
C4 N11 C5 117.3(10) . . ?
O1 C3 N11 120.5(10) . . ?
O1 C3 O1A 122.3(12) . . ?
N11 C3 O1A 117.2(15) . . ?
N11 C4 H4A 109.5 . . ?
N11 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N11 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N11 C5 H5A 109.5 . . ?
N11 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N11 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Zn1 N1 C1 -159.9(5) 4_464 . . . ?
N9 Zn1 N1 C1 -32.0(6) . . . . ?
N8 Zn1 N1 C1 78.8(6) . . . . ?
N4 Zn1 N1 N2 27.9(5) 4_464 . . . ?
N9 Zn1 N1 N2 155.8(4) . . . . ?
N8 Zn1 N1 N2 -93.4(4) . . . . ?
C1 N1 N2 N5 0.2(7) . . . . ?
Zn1 N1 N2 N5 174.7(4) . . . . ?
N1 N2 N5 N4 -0.6(7) . . . . ?
C1 N4 N5 N2 0.8(7) . . . . ?
Zn1 N4 N5 N2 -175.3(4) 4_565 . . . ?
N8 N6 N7 N9 -0.2(7) . . . 2_574 ?
N7 N6 N8 C2 0.3(7) . . . . ?
N7 N6 N8 Zn1 -160.4(4) . . . . ?
N1 Zn1 N8 C2 174.8(5) . . . . ?
N4 Zn1 N8 C2 53.6(5) 4_464 . . . ?
N9 Zn1 N8 C2 -67.3(5) . . . . ?
N1 Zn1 N8 N6 -31.9(4) . . . . ?
N4 Zn1 N8 N6 -153.0(4) 4_464 . . . ?
N9 Zn1 N8 N6 86.1(4) . . . . ?
N1 Zn1 N9 C2 -147.5(5) . . . 2_575 ?
N4 Zn1 N9 C2 -21.7(6) 4_464 . . 2_575 ?
N8 Zn1 N9 C2 96.7(5) . . . 2_575 ?
N1 Zn1 N9 N7 47.9(4) . . . 2_575 ?
N4 Zn1 N9 N7 173.7(4) 4_464 . . 2_575 ?
N8 Zn1 N9 N7 -68.0(4) . . . 2_575 ?
N5 N4 C1 N3 176.6(6) . . . . ?
Zn1 N4 C1 N3 -8.8(9) 4_565 . . . ?
N5 N4 C1 N1 -0.6(6) . . . . ?
Zn1 N4 C1 N1 174.1(4) 4_565 . . . ?
N2 N1 C1 N4 0.2(6) . . . . ?
Zn1 N1 C1 N4 -172.6(4) . . . . ?
N2 N1 C1 N3 -176.9(6) . . . . ?
Zn1 N1 C1 N3 10.2(9) . . . . ?
N6 N8 C2 N9 -0.2(6) . . . 2_574 ?
Zn1 N8 C2 N9 155.2(4) . . . 2_574 ?
N6 N8 C2 N10 180.0(6) . . . . ?
Zn1 N8 C2 N10 -24.6(9) . . . . ?
C4 N11 C3 O1 -175.1(10) . . . . ?
C5 N11 C3 O1 -1.2(17) . . . . ?
C4 N11 C3 O1A 5(2) . . . . ?
C5 N11 C3 O1A 178.6(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        28.09
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.123