#------------------------------------------------------------------------------
#$Date: 2019-01-06 10:04:55 +0200 (Sun, 06 Jan 2019) $
#$Revision: 212870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/73/7207345.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_7207345
loop_
_publ_author_name
'Akhbari, Kamran'
'Morsali, Ali'
_publ_section_title
;
 Halogen dipole moment effect of phenolic ring on formation of stair like
 polymers or polymers with tetranuclear cubic cage units; new precursors
 for preparation of TlCl and Tl2O3 nanostructures
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1618
_journal_paper_doi               10.1039/c1ce06132a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C24 H12 Cl8 O4 Tl4'
_chemical_formula_sum            'C24 H12 Cl8 O4 Tl4'
_chemical_formula_weight         1465.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 132.817(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.8127(14)
_cell_length_b                   7.6404(5)
_cell_length_c                   14.2901(17)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      1.94
_cell_volume                     1586.8(3)
_computing_cell_refinement       'Bruker APEX II kappa'
_computing_data_collection       'Bruker APEX II kappa'
_computing_data_reduction        'Bruker SAINT V7.68A'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APex II Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7012
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    15.715
_exptl_absorpt_correction_T_max  0.6453
_exptl_absorpt_correction_T_min  0.1685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         9.076
_refine_diff_density_min         -5.043
_refine_diff_density_rms         0.702
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.368
_refine_ls_shift/su_mean         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1559P)²+29.1181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                3204
_reflns_number_total             3512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06132a.txt
_cod_data_source_block           2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2018-12-03
Formula changed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C6 H3 Cl2 O Tl'
_cod_original_formula_weight         366.35
_cod_original_formula_moiety         'C6 H3 Cl2 O Tl'
_cod_original_cell_volume        1586.8(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7207345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O2 O -0.0299(10) 0.651(2) 0.5698(13) 0.022(3) Uani 1 1 d .
Tl1 Tl -0.04621(6) 0.32660(11) 0.59033(9) 0.0299(3) Uani 1 1 d .
Tl2 Tl 0.14079(6) 0.66481(10) 0.67537(8) 0.0288(3) Uani 1 1 d .
O1 O 0.1033(10) 0.334(2) 0.6278(14) 0.023(3) Uani 1 1 d .
C2 C 0.174(2) 0.143(3) 0.802(3) 0.036(6) Uani 1 1 d .
H2 H 0.1248 0.1620 0.7986 0.044 Uiso 1 1 calc R
C1 C 0.1710(17) 0.215(2) 0.717(2) 0.022(4) Uani 1 1 d .
C4 C 0.324(2) -0.006(3) 0.908(3) 0.039(6) Uani 1 1 d .
C3 C 0.2506(18) 0.035(3) 0.901(2) 0.029(5) Uani 1 1 d .
Cl2 Cl 0.4142(6) -0.1383(10) 1.0249(6) 0.0477(19) Uani 1 1 d .
Cl1 Cl 0.2491(7) -0.0606(11) 1.0068(8) 0.0484(18) Uani 1 1 d .
C7 C -0.0466(18) 0.756(3) 0.630(2) 0.027(5) Uani 1 1 d .
C9 C -0.001(2) 0.836(5) 0.829(3) 0.045(7) Uani 1 1 d .
H9 H 0.0355 0.8248 0.9187 0.054 Uiso 1 1 calc R
C12 C -0.122(2) 0.861(3) 0.563(3) 0.034(6) Uani 1 1 d .
H12 H -0.1622 0.8680 0.4730 0.041 Uiso 1 1 calc R
C8 C 0.019(2) 0.743(3) 0.771(3) 0.041(7) Uani 1 1 d .
H8 H 0.0728 0.6721 0.8186 0.050 Uiso 1 1 calc R
Cl4 Cl -0.2380(5) 1.0876(10) 0.5376(7) 0.0413(16) Uani 1 1 d .
Cl3 Cl -0.1042(7) 1.0675(13) 0.8340(9) 0.057(2) Uani 1 1 d .
C5 C 0.321(2) 0.080(3) 0.818(3) 0.041(7) Uani 1 1 d .
H5 H 0.3701 0.0627 0.8208 0.049 Uiso 1 1 calc R
C6 C 0.249(2) 0.191(4) 0.727(3) 0.042(6) Uani 1 1 d .
H6 H 0.2497 0.2516 0.6698 0.050 Uiso 1 1 calc R
C11 C -0.1396(18) 0.960(3) 0.627(3) 0.038(6) Uani 1 1 d .
C10 C -0.080(2) 0.952(4) 0.755(3) 0.046(7) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C7 O2 Tl1 113.4(14) . .
C7 O2 Tl2 118.8(15) . 2_556
Tl1 O2 Tl2 98.0(6) . 2_556
C7 O2 Tl2 112.6(14) . .
Tl1 O2 Tl2 100.9(6) . .
Tl2 O2 Tl2 110.9(6) 2_556 .
O1 Tl1 O2 79.6(5) 2_556 .
O1 Tl1 O1 75.2(5) 2_556 .
O2 Tl1 O1 77.8(5) . .
O2 Tl2 O1 77.1(5) 2_556 .
O2 Tl2 O2 68.9(5) 2_556 .
O1 Tl2 O2 77.4(5) . .
C1 O1 Tl1 117.9(13) . 2_556
C1 O1 Tl2 118.2(11) . .
Tl1 O1 Tl2 98.9(5) 2_556 .
C1 O1 Tl1 115.2(13) . .
Tl1 O1 Tl1 104.7(5) 2_556 .
Tl2 O1 Tl1 99.0(5) . .
C1 C2 C3 120(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.7 . .
C2 C1 O1 122(2) . .
C2 C1 C6 119(3) . .
O1 C1 C6 118(2) . .
C3 C4 C5 116(3) . .
C3 C4 Cl2 123.1(18) . .
C5 C4 Cl2 121(2) . .
C4 C3 C2 123(2) . .
C4 C3 Cl1 118.4(18) . .
C2 C3 Cl1 118(2) . .
C12 C7 O2 122(2) . .
C12 C7 C8 121(2) . .
O2 C7 C8 117(2) . .
C8 C9 C10 120(3) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.1 . .
C7 C12 C11 120(2) . .
C7 C12 H12 119.9 . .
C11 C12 H12 119.8 . .
C9 C8 C7 117(3) . .
C9 C8 H8 121.5 . .
C7 C8 H8 121.8 . .
C6 C5 C4 120(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.9 . .
C5 C6 C1 121(3) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.3 . .
C10 C11 C12 119(2) . .
C10 C11 Cl4 123(2) . .
C12 C11 Cl4 118(2) . .
C11 C10 C9 122(3) . .
C11 C10 Cl3 119(2) . .
C9 C10 Cl3 118(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C7 1.37(3) .
O2 Tl1 2.543(18) .
O2 Tl2 2.578(14) 2_556
O2 Tl2 2.606(15) .
Tl1 O1 2.491(15) 2_556
Tl1 O1 2.629(15) .
Tl2 O2 2.578(14) 2_556
Tl2 O1 2.593(17) .
O1 C1 1.39(3) .
O1 Tl1 2.491(15) 2_556
C2 C1 1.30(4) .
C2 C3 1.44(4) .
C2 H2 0.9500 .
C1 C6 1.46(4) .
C4 C3 1.41(4) .
C4 C5 1.42(4) .
C4 Cl2 1.72(3) .
C3 Cl1 1.70(2) .
C7 C12 1.35(4) .
C7 C8 1.49(4) .
C9 C8 1.35(3) .
C9 C10 1.45(5) .
C9 H9 0.9500 .
C12 C11 1.41(4) .
C12 H12 0.9500 .
C8 H8 0.9500 .
Cl4 C11 1.73(3) .
Cl3 C10 1.73(3) .
C5 C6 1.39(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C11 C10 1.34(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_4
C7 O2 Tl1 O1 145.5(16) . 2_556
Tl2 O2 Tl1 O1 19.3(5) 2_556 2_556
Tl2 O2 Tl1 O1 -93.8(5) . 2_556
C7 O2 Tl1 O1 -137.5(16) . .
Tl2 O2 Tl1 O1 96.3(5) 2_556 .
Tl2 O2 Tl1 O1 -16.9(5) . .
C7 O2 Tl2 O2 -140.8(14) . 2_556
Tl1 O2 Tl2 O2 98.0(4) . 2_556
Tl2 O2 Tl2 O2 -5.0(9) 2_556 2_556
C7 O2 Tl2 O1 138.3(16) . .
Tl1 O2 Tl2 O1 17.2(5) . .
Tl2 O2 Tl2 O1 -85.8(7) 2_556 .
O2 Tl2 O1 C1 147.6(15) 2_556 .
O2 Tl2 O1 C1 -141.5(15) . .
O2 Tl2 O1 Tl1 19.2(5) 2_556 2_556
O2 Tl2 O1 Tl1 90.1(5) . 2_556
O2 Tl2 O1 Tl1 -87.4(5) 2_556 .
O2 Tl2 O1 Tl1 -16.5(4) . .
O1 Tl1 O1 C1 -133.7(11) 2_556 .
O2 Tl1 O1 C1 144.0(13) . .
O1 Tl1 O1 Tl1 -2.6(8) 2_556 2_556
O2 Tl1 O1 Tl1 -84.9(6) . 2_556
O1 Tl1 O1 Tl2 99.2(4) 2_556 .
O2 Tl1 O1 Tl2 16.9(5) . .
C3 C2 C1 O1 -173.3(19) . .
C3 C2 C1 C6 -3(3) . .
Tl1 O1 C1 C2 -144.1(18) 2_556 .
Tl2 O1 C1 C2 97(2) . .
Tl1 O1 C1 C2 -20(2) . .
Tl1 O1 C1 C6 45(2) 2_556 .
Tl2 O1 C1 C6 -74(2) . .
Tl1 O1 C1 C6 169.9(17) . .
C5 C4 C3 C2 6(4) . .
Cl2 C4 C3 C2 -178.8(19) . .
C5 C4 C3 Cl1 -179(2) . .
Cl2 C4 C3 Cl1 -3(3) . .
C1 C2 C3 C4 -3(3) . .
C1 C2 C3 Cl1 -178.2(18) . .
Tl1 O2 C7 C12 -111(2) . .
Tl2 O2 C7 C12 3(3) 2_556 .
Tl2 O2 C7 C12 134.8(19) . .
Tl1 O2 C7 C8 65(2) . .
Tl2 O2 C7 C8 179.6(16) 2_556 .
Tl2 O2 C7 C8 -48(2) . .
O2 C7 C12 C11 176(2) . .
C8 C7 C12 C11 0(4) . .
C10 C9 C8 C7 -5(5) . .
C12 C7 C8 C9 2(4) . .
O2 C7 C8 C9 -175(3) . .
C3 C4 C5 C6 -3(4) . .
Cl2 C4 C5 C6 -178(2) . .
C4 C5 C6 C1 -3(4) . .
C2 C1 C6 C5 6(4) . .
O1 C1 C6 C5 177(2) . .
C7 C12 C11 C10 2(4) . .
C7 C12 C11 Cl4 -178.3(19) . .
C12 C11 C10 C9 -5(5) . .
Cl4 C11 C10 C9 175(3) . .
C12 C11 C10 Cl3 -178(2) . .
Cl4 C11 C10 Cl3 2(4) . .
C8 C9 C10 C11 6(5) . .
C8 C9 C10 Cl3 179(3) . .
