#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:35:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179797 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009307.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_7009307
loop_
_publ_author_name
'Bhandari, Sonali'
'Mahon, Mary F.'
'Molloy, Kieran C.'
'Palmer, Julie S.'
'Sayers, Stephen F.'
_publ_section_title
;
 Thallium(I)- and organothallium(III)-substituted mono-, bis- and
 tris-tetrazoles: synthesis and supramolecular structures
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1053
_journal_paper_doi               10.1039/a910235n
_journal_year                    2000
_chemical_formula_sum            'C16 H18 N4 O Tl'
_chemical_formula_weight         486.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.88(2)
_cell_angle_beta                 97.69(3)
_cell_angle_gamma                92.103(12)
_cell_formula_units_Z            2
_cell_length_a                   7.596(2)
_cell_length_b                   9.862(2)
_cell_length_c                   11.3880(10)
_cell_measurement_temperature    170(2)
_cell_volume                     797.0(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      396(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2234
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    10.139
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.352
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.0002(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.143
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.145
_refine_ls_restrained_S_obs      1.188
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_obs          0.0394
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0576P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1065
_refine_ls_wR_factor_obs         0.1061
_reflns_number_observed          2067
_reflns_number_total             2234
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a910235n.txt
_cod_data_source_block           97kcm8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0576P)^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^)+(0.0576P)^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      P-1(no.2)
_cod_database_code               7009307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_group
Tl1 Tl 0.24453(5) 0.07958(4) 0.40732(3) 0.0119(2) Uani 1 d . .
O1 O 0.1256(11) 0.3008(9) 0.2959(7) 0.027(2) Uani 1 d D .
H1 H 0.0335(55) 0.2524(9) 0.2919(116) 0.040 Uiso 1 calc RD .
N1 N 0.5677(12) 0.0923(9) 0.3748(8) 0.0152(9) Uani 1 d . .
N2 N 0.8191(12) 0.1558(9) 0.3276(8) 0.0152(9) Uani 1 d . .
N3 N 0.7039(12) 0.0920(9) 0.4654(8) 0.0152(9) Uani 1 d . .
N4 N 0.8537(12) 0.1311(9) 0.4377(8) 0.0152(9) Uani 1 d . .
C1 C 0.1670(15) -0.0893(12) 0.2341(10) 0.0183(10) Uani 1 d . .
C2 C 0.2479(15) -0.2170(11) 0.2190(10) 0.0183(10) Uani 1 d . .
H2 H 0.3271(15) -0.2267(11) 0.2849(10) 0.022 Uiso 1 calc R .
C3 C 0.2108(14) -0.3303(12) 0.1056(10) 0.0183(10) Uani 1 d . .
H3 H 0.2670(14) -0.4146(12) 0.0955(10) 0.022 Uiso 1 calc R .
C4 C 0.0902(15) -0.3174(12) 0.0078(10) 0.0183(10) Uani 1 d . .
H4 H 0.0637(15) -0.3928(12) -0.0680(10) 0.022 Uiso 1 calc R .
C5 C 0.0090(15) -0.1885(12) 0.0254(10) 0.0183(10) Uani 1 d . .
H5 H -0.0725(15) -0.1786(12) -0.0393(10) 0.022 Uiso 1 calc R .
C6 C 0.0481(15) -0.0768(12) 0.1365(10) 0.0183(10) Uani 1 d . .
H6 H -0.0063(15) 0.0083(12) 0.1461(10) 0.022 Uiso 1 calc R .
C7 C 0.3031(14) 0.2538(11) 0.5773(10) 0.014(2) Uani 1 d . .
C8 C 0.2331(15) 0.2472(12) 0.6843(10) 0.020(3) Uani 1 d . .
H8 H 0.1588(15) 0.1681(12) 0.6800(10) 0.024 Uiso 1 calc R .
C9 C 0.2775(17) 0.3615(13) 0.7965(11) 0.027(3) Uani 1 d . .
H9 H 0.2305(17) 0.3583(13) 0.8669(11) 0.033 Uiso 1 calc R .
C10 C 0.3859(16) 0.4757(12) 0.8058(11) 0.022(3) Uani 1 d . .
H10 H 0.4160(16) 0.5493(12) 0.8824(11) 0.027 Uiso 1 calc R .
C11 C 0.4542(16) 0.4843(13) 0.6990(11) 0.023(3) Uani 1 d . .
H11 H 0.5276(16) 0.5644(13) 0.7046(11) 0.028 Uiso 1 calc R .
C12 C 0.4120(16) 0.3741(11) 0.5870(10) 0.020(3) Uani 1 d . .
H12 H 0.4570(16) 0.3801(11) 0.5166(10) 0.023 Uiso 1 calc R .
C13 C 0.6475(14) 0.1328(11) 0.2919(9) 0.0152(9) Uani 1 d . .
C14 C 0.5533(16) 0.1377(12) 0.1694(9) 0.020(2) Uani 1 d . .
H14A H 0.6150(16) 0.2114(12) 0.1470(9) 0.024 Uiso 1 calc R .
H14B H 0.4334(16) 0.1649(12) 0.1797(9) 0.024 Uiso 1 calc R .
C15 C 0.5426(15) -0.0031(11) 0.0638(9) 0.015(2) Uani 1 d . .
H15A H 0.4742(15) -0.0753(11) 0.0840(9) 0.017 Uiso 1 calc R .
H15B H 0.6621(15) -0.0333(11) 0.0574(9) 0.017 Uiso 1 calc R .
C16 C 0.0991(18) 0.4513(15) 0.3471(13) 0.039(3) Uani 1 d . .
H16A H -0.0263(19) 0.4629(17) 0.3430(77) 0.059 Uiso 1 calc R .
H16B H 0.1499(104) 0.5027(21) 0.2994(54) 0.059 Uiso 1 calc R .
H16C H 0.1559(104) 0.4885(28) 0.4330(29) 0.059 Uiso 1 calc R .
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'
Tl Tl -2.8358 9.6688 '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
C7 Tl1 C1 175.7(4) . . ?
C7 Tl1 N1 90.6(3) . . ?
C1 Tl1 N1 92.9(4) . . ?
C7 Tl1 N3 88.5(3) . 2_656 ?
C1 Tl1 N3 93.8(4) . 2_656 ?
N1 Tl1 N3 93.1(3) . 2_656 ?
C7 Tl1 N4 84.3(3) . 1_455 ?
C1 Tl1 N4 91.7(3) . 1_455 ?
N1 Tl1 N4 166.9(3) . 1_455 ?
N3 Tl1 N4 98.8(2) 2_656 1_455 ?
C13 N1 N3 104.3(8) . . ?
C13 N1 Tl1 132.0(7) . . ?
N3 N1 Tl1 121.9(6) . . ?
C13 N2 N4 107.1(9) . . ?
N4 N3 N1 109.6(8) . . ?
N4 N3 Tl1 110.3(6) . 2_656 ?
N1 N3 Tl1 130.7(6) . 2_656 ?
N3 N4 N2 108.2(8) . . ?
C6 C1 C2 119.3(10) . . ?
C6 C1 Tl1 123.7(8) . . ?
C2 C1 Tl1 116.9(8) . . ?
C1 C2 C3 120.4(10) . . ?
C4 C3 C2 120.1(11) . . ?
C3 C4 C5 118.6(10) . . ?
C6 C5 C4 121.0(10) . . ?
C5 C6 C1 120.6(11) . . ?
C12 C7 C8 119.1(10) . . ?
C12 C7 Tl1 121.3(7) . . ?
C8 C7 Tl1 119.6(8) . . ?
C9 C8 C7 118.7(10) . . ?
C10 C9 C8 121.9(11) . . ?
C9 C10 C11 119.8(11) . . ?
C12 C11 C10 119.8(11) . . ?
C11 C12 C7 120.8(10) . . ?
N2 C13 N1 110.9(9) . . ?
N2 C13 C14 124.7(10) . . ?
N1 C13 C14 124.3(10) . . ?
C13 C14 C15 113.4(9) . . ?
C14 C15 C15 113.9(11) . 2_655 ?
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
Tl1 C7 2.112(11) . ?
Tl1 C1 2.122(11) . ?
Tl1 N1 2.535(9) . ?
Tl1 N3 2.569(9) 2_656 ?
Tl1 N4 3.076(9) 1_455 ?
O1 C16 1.44(2) . ?
N1 C13 1.341(14) . ?
N1 N3 1.361(12) . ?
N2 C13 1.301(14) . ?
N2 N4 1.346(12) . ?
N3 N4 1.299(12) . ?
N3 Tl1 2.569(9) 2_656 ?
C1 C6 1.38(2) . ?
C1 C2 1.39(2) . ?
C2 C3 1.393(15) . ?
C3 C4 1.387(15) . ?
C4 C5 1.40(2) . ?
C5 C6 1.370(15) . ?
C7 C12 1.39(2) . ?
C7 C8 1.412(15) . ?
C8 C9 1.39(2) . ?
C9 C10 1.34(2) . ?
C10 C11 1.41(2) . ?
C11 C12 1.37(2) . ?
C13 C14 1.496(14) . ?
C14 C15 1.506(14) . ?
C15 C15 1.53(2) 2_655 ?
