#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:02:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180462 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/31/7213142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213142
loop_
_publ_author_name
'Bethel, Paul A.'
'Hill, Michael S.'
'Mahon, Mary F.'
'Molloy, Kieran C.'
_publ_section_title
;
 Reactions of organotin tetrazoles: synthesis of functionalised
 poly-tetrazoles
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3507
_journal_paper_doi               10.1039/a905336k
_journal_year                    1999
_chemical_formula_sum            'C8 H14 N8 O4'
_chemical_formula_weight         286.27
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.350(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2650(6)
_cell_length_b                   12.408(2)
_cell_length_c                   14.529(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1301.7(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2131
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.119
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0586(73)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.244
_refine_ls_goodness_of_fit_obs   1.391
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.395
_refine_ls_restrained_S_obs      1.390
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.037
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1836
_refine_ls_wR_factor_obs         0.1489
_reflns_number_observed          1410
_reflns_number_total             2045
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905336ksup1.cif
_cod_data_source_block           93mh1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7213142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.1372(2) -0.00512(12) 0.65890(11) 0.0351(5) Uani 1 d .
N2 N 0.1579(2) -0.06724(13) 0.58387(11) 0.0419(5) Uani 1 d .
N3 N 0.2466(3) -0.01648(13) 0.52485(11) 0.0427(5) Uani 1 d .
N4 N 0.2852(2) 0.08114(13) 0.56143(11) 0.0376(5) Uani 1 d D
N5 N 0.3525(2) -0.00263(12) 0.84343(11) 0.0341(5) Uani 1 d .
N6 N 0.3337(2) -0.06348(13) 0.91921(11) 0.0401(5) Uani 1 d .
N7 N 0.2430(3) -0.01204(13) 0.97725(11) 0.0424(5) Uani 1 d .
N8 N 0.2006(2) 0.08397(12) 0.93893(10) 0.0354(5) Uani 1 d D
C1 C 0.2190(2) 0.08768(15) 0.64388(12) 0.0304(5) Uani 1 d .
C2 C 0.2332(2) 0.18637(14) 0.70076(12) 0.0278(5) Uani 1 d .
C3 C 0.2239(2) 0.28411(14) 0.65388(12) 0.0316(5) Uani 1 d .
H3 H 0.2114(2) 0.28409(14) 0.58948(12) 0.038 Uiso 1 calc R
C4 C 0.2328(2) 0.38110(14) 0.70036(13) 0.0335(5) Uani 1 d .
H4 H 0.2273(2) 0.44552(14) 0.66744(13) 0.040 Uiso 1 calc R
C5 C 0.2499(3) 0.38232(14) 0.79585(13) 0.0337(5) Uani 1 d .
H5 H 0.2553(3) 0.44749(14) 0.82766(13) 0.040 Uiso 1 calc R
C6 C 0.2590(2) 0.28594(14) 0.84394(12) 0.0316(5) Uani 1 d .
H6 H 0.2706(2) 0.28718(14) 0.90832(12) 0.038 Uiso 1 calc R
C7 C 0.2514(2) 0.18679(14) 0.79820(12) 0.0275(5) Uani 1 d .
C8 C 0.2675(2) 0.08953(14) 0.85644(12) 0.0284(5) Uani 1 d .
O1 O 0.0281(2) 0.22271(11) 1.04316(10) 0.0448(5) Uani 1 d D
O2 O 0.4540(2) 0.21468(12) 0.45316(10) 0.0484(5) Uani 1 d D
O3 O 0.4414(2) 0.14234(13) 0.26777(11) 0.0474(5) Uani 1 d D
O4 O 0.0536(2) 0.14811(13) 0.22594(11) 0.0485(5) Uani 1 d D
H1 H 0.3564(31) 0.1319(18) 0.5284(15) 0.058 Uiso 1 d D
H2 H 0.1391(31) 0.1383(18) 0.9769(14) 0.058 Uiso 1 d D
H1A H 0.0138(38) 0.1874(20) 1.1019(16) 0.072(8) Uiso 1 d D
H1B H 0.0802(35) 0.2918(17) 1.0541(18) 0.065(8) Uiso 1 d D
H2A H 0.4138(43) 0.2893(18) 0.4490(21) 0.091(10) Uiso 1 d D
H2B H 0.4666(40) 0.1854(21) 0.3943(16) 0.077(9) Uiso 1 d D
H3A H 0.4903(36) 0.0906(20) 0.2328(17) 0.078(9) Uiso 1 d D
H3B H 0.4759(38) 0.2108(21) 0.2489(17) 0.119(12) Uiso 1 d D
H4A H 0.1853(35) 0.1403(27) 0.2412(17) 0.113(12) Uiso 1 d D
H4B H 0.0067(32) 0.0923(19) 0.2553(16) 0.058(7) Uiso 1 d 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'
O O 0.0106 0.0060 '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
C1 N1 N2 105.7(2)
N3 N2 N1 111.3(2)
N2 N3 N4 105.97(15)
N3 N4 C1 109.2(2)
C8 N5 N6 105.96(15)
N7 N6 N5 111.0(2)
N6 N7 N8 106.16(15)
N7 N8 C8 109.2(2)
N1 C1 N4 107.8(2)
N1 C1 C2 129.4(2)
N4 C1 C2 122.7(2)
C3 C2 C7 118.96(14)
C3 C2 C1 117.0(2)
C7 C2 C1 124.05(14)
C4 C3 C2 121.7(2)
C3 C4 C5 119.78(15)
C4 C5 C6 119.5(2)
C5 C6 C7 121.6(2)
C6 C7 C2 118.45(14)
C6 C7 C8 116.9(2)
C2 C7 C8 124.63(14)
N5 C8 N8 107.7(2)
N5 C8 C7 129.5(2)
N8 C8 C7 122.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.325(2)
N1 N2 1.357(2)
N2 N3 1.292(2)
N3 N4 1.340(2)
N4 C1 1.342(2)
N5 C8 1.323(2)
N5 N6 1.354(2)
N6 N7 1.295(2)
N7 N8 1.336(2)
N8 C8 1.344(2)
C1 C2 1.475(2)
C2 C3 1.389(2)
C2 C7 1.407(3)
C3 C4 1.378(2)
C4 C5 1.379(3)
C5 C6 1.383(2)
C6 C7 1.396(2)
C7 C8 1.471(2)
