#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007137.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_7007137
loop_
_publ_author_name
'Zhang, Xian-Ming'
'Zhao, Yan-Fei'
'Wu, Hai-Shun'
'Batten, Stuart R.'
'Ng, Seik Weng'
_publ_section_title
;
 Syntheses and structures of metal tetrazole coordination polymers.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3170
_journal_page_last               3178
_journal_paper_doi               10.1039/b518052j
_journal_year                    2006
_chemical_formula_sum            'C2 H7 N5'
_chemical_formula_weight         101.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 118.008(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   20.67(2)
_cell_length_b                   20.64(2)
_cell_length_c                   11.329(11)
_cell_measurement_temperature    298(2)
_cell_volume                     4267(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15048
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0633
_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)+(0.0910P)²+1.8358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                2442
_reflns_number_total             3341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b518052j.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007137
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.14901(12) 0.02083(11) 0.6340(2) 0.0454(6) Uani 1 1 d . . .
N2 N 0.16610(13) 0.03355(12) 0.7607(2) 0.0497(6) Uani 1 1 d . . .
N3 N 0.11762(14) 0.07282(11) 0.7628(2) 0.0498(6) Uani 1 1 d . . .
N4 N 0.06761(12) 0.08730(11) 0.6373(2) 0.0457(6) Uani 1 1 d . . .
N5 N 0.12239(12) 0.20655(11) 0.3619(2) 0.0467(6) Uani 1 1 d . . .
N6 N 0.10523(13) 0.18892(12) 0.2369(2) 0.0496(6) Uani 1 1 d . . .
N7 N 0.15372(13) 0.14847(12) 0.2402(2) 0.0504(6) Uani 1 1 d . . .
N8 N 0.20398(12) 0.13807(11) 0.3669(2) 0.0471(6) Uani 1 1 d . . .
N9 N 0.17881(13) 0.34131(11) 0.8633(2) 0.0468(6) Uani 1 1 d . . .
N10 N 0.13439(14) 0.32253(12) 0.7378(2) 0.0511(6) Uani 1 1 d . . .
N11 N 0.09554(14) 0.27333(12) 0.7379(2) 0.0520(6) Uani 1 1 d . . .
N12 N 0.11304(13) 0.25884(11) 0.8641(2) 0.0470(6) Uani 1 1 d . . .
N13 N 0.04583(12) 0.38835(11) 0.1316(2) 0.0457(6) Uani 1 1 d . . .
N14 N 0.08745(13) 0.40683(12) 0.2587(2) 0.0490(6) Uani 1 1 d . . .
N15 N 0.12855(12) 0.45459(11) 0.2623(2) 0.0486(6) Uani 1 1 d . . .
N16 N 0.11584(13) 0.46882(11) 0.1378(2) 0.0454(6) Uani 1 1 d . . .
C1 C 0.08819(14) 0.05439(12) 0.5605(3) 0.0374(6) Uani 1 1 d . . .
C2 C 0.04893(18) 0.05534(16) 0.4125(3) 0.0541(8) Uani 1 1 d . . .
H2A H 0.0135 0.0209 0.3804 0.147(19) Uiso 1 1 calc R . .
H2B H 0.0834 0.0495 0.3789 0.115(15) Uiso 1 1 calc R . .
H2C H 0.0244 0.0962 0.3821 0.16(2) Uiso 1 1 calc R . .
C3 C 0.18306(14) 0.17431(13) 0.4392(3) 0.0396(6) Uani 1 1 d . . .
C4 C 0.2227(2) 0.17892(18) 0.5877(3) 0.0619(9) Uani 1 1 d . . .
H4A H 0.2441 0.1377 0.6247 0.139(18) Uiso 1 1 calc R . .
H4B H 0.1889 0.1911 0.6198 0.17(2) Uiso 1 1 calc R . .
H4C H 0.2606 0.2110 0.6143 0.20(3) Uiso 1 1 calc R . .
C5 C 0.16428(14) 0.30107(13) 0.9390(3) 0.0406(7) Uani 1 1 d . . .
C6 C 0.20031(19) 0.30359(18) 1.0870(3) 0.0616(9) Uani 1 1 d . . .
H6A H 0.1637 0.3063 1.1162 0.119(15) Uiso 1 1 calc R . .
H6B H 0.2315 0.3410 1.1177 0.17(2) Uiso 1 1 calc R . .
H6C H 0.2291 0.2651 1.1230 0.144(19) Uiso 1 1 calc R . .
C7 C 0.06489(13) 0.42719(12) 0.0600(2) 0.0364(6) Uani 1 1 d . . .
C8 C 0.03339(17) 0.42495(17) -0.0870(3) 0.0556(8) Uani 1 1 d . . .
H8A H 0.0105 0.3836 -0.1191 0.135(18) Uiso 1 1 calc R . .
H8B H 0.0716 0.4311 -0.1113 0.099(13) Uiso 1 1 calc R . .
H8C H -0.0025 0.4587 -0.1261 0.17(2) Uiso 1 1 calc R . .
N17 N 0.02060(15) 0.26197(13) 0.4434(3) 0.0457(6) Uani 1 1 d . . .
N18 N 0.15058(15) 0.40814(13) 0.5551(3) 0.0430(6) Uani 1 1 d . . .
N19 N 0.25095(14) -0.03254(13) 0.5558(3) 0.0437(6) Uani 1 1 d . . .
N20 N 0.07959(15) 0.13780(13) 0.9446(3) 0.0430(6) Uani 1 1 d . . .
H19A H 0.2913(17) -0.0047(14) 0.599(3) 0.053(9) Uiso 1 1 d . . .
H20A H 0.0961(14) 0.1140(13) 0.903(3) 0.043(8) Uiso 1 1 d . . .
H17A H -0.0229(19) 0.2341(15) 0.397(3) 0.069(10) Uiso 1 1 d . . .
H20B H 0.0276(19) 0.1272(15) 0.918(3) 0.073(10) Uiso 1 1 d . . .
H17B H 0.0576(18) 0.2493(15) 0.419(3) 0.070(10) Uiso 1 1 d . . .
H18A H 0.1401(17) 0.3759(15) 0.601(3) 0.065(9) Uiso 1 1 d . . .
H18B H 0.1489(16) 0.4497(15) 0.589(3) 0.062(9) Uiso 1 1 d . . .
H18C H 0.2002(19) 0.4025(15) 0.585(3) 0.063(9) Uiso 1 1 d . . .
H19B H 0.2142(19) -0.0210(16) 0.589(3) 0.082(10) Uiso 1 1 d . . .
H17C H 0.0432(17) 0.2578(14) 0.536(4) 0.068(10) Uiso 1 1 d . . .
H18D H 0.1245(15) 0.4040(13) 0.464(3) 0.048(8) Uiso 1 1 d . . .
H19C H 0.2673(17) -0.0797(16) 0.585(3) 0.070(10) Uiso 1 1 d . . .
H17D H 0.0014(18) 0.3078(17) 0.411(3) 0.077(10) Uiso 1 1 d . . .
H20C H 0.1085(16) 0.1361(13) 1.039(3) 0.057(9) Uiso 1 1 d . . .
H19D H 0.229(2) -0.0283(15) 0.463(4) 0.081(11) Uiso 1 1 d . . .
H20D H 0.0831(17) 0.1846(17) 0.911(3) 0.073(10) Uiso 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'
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
C1 N1 N2 105.4(2) . . ?
N3 N2 N1 109.0(2) . . ?
N2 N3 N4 109.7(2) . . ?
C1 N4 N3 104.9(2) . . ?
C3 N5 N6 105.1(2) . . ?
N7 N6 N5 109.2(2) . . ?
N6 N7 N8 109.6(2) . . ?
C3 N8 N7 105.0(2) . . ?
C5 N9 N10 104.8(2) . . ?
N11 N10 N9 110.1(2) . . ?
N10 N11 N12 108.7(2) . . ?
C5 N12 N11 105.7(2) . . ?
C7 N13 N14 105.1(2) . . ?
N15 N14 N13 109.4(2) . . ?
N14 N15 N16 109.5(2) . . ?
C7 N16 N15 105.1(2) . . ?
N4 C1 N1 111.0(2) . . ?
N4 C1 C2 124.3(3) . . ?
N1 C1 C2 124.7(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N8 C3 N5 111.0(2) . . ?
N8 C3 C4 124.7(3) . . ?
N5 C3 C4 124.3(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N9 C5 N12 110.7(2) . . ?
N9 C5 C6 124.3(3) . . ?
N12 C5 C6 125.0(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N16 C7 N13 111.0(2) . . ?
N16 C7 C8 124.2(2) . . ?
N13 C7 C8 124.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H17A N17 H17B 110(2) . . ?
H17A N17 H17C 113(3) . . ?
H17B N17 H17C 105(3) . . ?
H17A N17 H17D 104(3) . . ?
H17B N17 H17D 112(3) . . ?
H17C N17 H17D 113(3) . . ?
H18A N18 H18B 110(3) . . ?
H18A N18 H18C 103(3) . . ?
H18B N18 H18C 102(3) . . ?
H18A N18 H18D 113(3) . . ?
H18B N18 H18D 115(2) . . ?
H18C N18 H18D 111(2) . . ?
H19A N19 H19B 108(2) . . ?
H19A N19 H19C 109(2) . . ?
H19B N19 H19C 107(3) . . ?
H19A N19 H19D 112(3) . . ?
H19B N19 H19D 109(3) . . ?
H19C N19 H19D 111(3) . . ?
H20A N20 H20B 111(2) . . ?
H20A N20 H20C 114(3) . . ?
H20B N20 H20C 111(2) . . ?
H20A N20 H20D 102(2) . . ?
H20B N20 H20D 110(3) . . ?
H20C N20 H20D 109(2) . . ?
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
N1 C1 1.330(3) . ?
N1 N2 1.334(3) . ?
N2 N3 1.297(3) . ?
N3 N4 1.341(3) . ?
N4 C1 1.321(3) . ?
N5 C3 1.323(3) . ?
N5 N6 1.339(3) . ?
N6 N7 1.291(3) . ?
N7 N8 1.336(3) . ?
N8 C3 1.323(3) . ?
N9 C5 1.326(3) . ?
N9 N10 1.337(3) . ?
N10 N11 1.295(3) . ?
N11 N12 1.334(3) . ?
N12 C5 1.325(3) . ?
N13 C7 1.325(3) . ?
N13 N14 1.340(3) . ?
N14 N15 1.289(3) . ?
N15 N16 1.341(3) . ?
N16 C7 1.324(3) . ?
C1 C2 1.481(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.489(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.482(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.477(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N17 H17A 0.99(3) . ?
N17 H17B 0.97(3) . ?
N17 H17C 0.93(4) . ?
N17 H17D 1.02(3) . ?
N18 H18A 0.93(3) . ?
N18 H18B 0.95(3) . ?
N18 H18C 0.93(3) . ?
N18 H18D 0.91(3) . ?
N19 H19A 0.94(3) . ?
N19 H19B 1.02(4) . ?
N19 H19C 1.03(3) . ?
N19 H19D 0.93(4) . ?
N20 H20A 0.86(3) . ?
N20 H20B 1.00(3) . ?
N20 H20C 0.95(3) . ?
N20 H20D 1.05(3) . ?
