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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/62/7226246.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_7226246
loop_
_publ_author_name
'Moeinian, Maryam'
'Akhbari, Kamran'
'Kawata, Satoshi'
'Ishikawa, Ryuta'
_publ_section_title
;
 Solid-state Conversion of Double Helix Thallium(I) Coordination Polymer
 to Corrugated Tape Silver(I) Polymer
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09423F
_journal_year                    2016
_chemical_formula_sum            'C8 H5 Cl2 O3 Tl'
_chemical_formula_weight         424.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-23 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.904(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.903(2)
_cell_length_b                   3.9651(5)
_cell_length_c                   13.9329(16)
_cell_measurement_temperature    293(2)
_cell_volume                     977.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       BrukerAPEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type
;
Bruker D8 QUEST PHOTON 100
;
_diffrn_measurement_method       '\fandω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.888
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3238
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.049
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.271
_refine_diff_density_min         -3.016
_refine_diff_density_rms         0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1091P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1362
_reflns_number_total             1748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra09423f2.cif
_cod_data_source_block           197cut_a
_cod_database_code               7226246
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.043
_shelx_estimated_absorpt_t_max   0.629
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tl1 Tl 0.05469(3) 0.84810(14) 0.13750(4) 0.0328(3) Uani 1 1 d . .
C1 C 0.0953(9) 0.942(3) 0.4034(10) 0.027(3) Uani 1 1 d . .
C2 C 0.1751(8) 0.808(4) 0.4213(9) 0.023(3) Uani 1 1 d . .
H2A H 0.2097 0.9932 0.4402 0.028 Uiso 1 1 calc R U
H2B H 0.1801 0.6489 0.4749 0.028 Uiso 1 1 calc R U
C3 C 0.2689(7) 0.525(3) 0.3485(10) 0.024(3) Uani 1 1 d . .
C4 C 0.2904(9) 0.379(3) 0.2665(10) 0.028(3) Uani 1 1 d . .
C5 C 0.3624(9) 0.247(4) 0.2693(11) 0.031(4) Uani 1 1 d . .
H5 H 0.3772 0.1508 0.2144 0.037 Uiso 1 1 calc R U
C6 C 0.4110(9) 0.263(4) 0.3553(11) 0.032(3) Uani 1 1 d . .
C7 C 0.3901(10) 0.401(3) 0.4374(11) 0.033(3) Uani 1 1 d . .
H7 H 0.4236 0.4045 0.4955 0.039 Uiso 1 1 calc R U
C8 C 0.3201(9) 0.534(4) 0.4323(11) 0.033(3) Uani 1 1 d . .
H8 H 0.3062 0.6331 0.4874 0.040 Uiso 1 1 calc R U
Cl1 Cl 0.2272(3) 0.3596(10) 0.1583(3) 0.0414(10) Uani 1 1 d . .
Cl2 Cl 0.5025(2) 0.0991(11) 0.3604(3) 0.0465(11) Uani 1 1 d . .
O1 O 0.0821(6) 1.131(3) 0.4716(8) 0.038(3) Uani 1 1 d . .
O2 O 0.0511(6) 0.861(3) 0.3311(7) 0.036(3) Uani 1 1 d . .
O3 O 0.1958(6) 0.647(2) 0.3390(7) 0.031(2) 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_3
O2 Tl1 O2 74.7(3) 2_545
O2 C1 O1 127.1(15) .
O2 C1 C2 121.3(12) .
O1 C1 C2 111.6(13) .
O3 C2 C1 112.7(12) .
O3 C2 H2A 109.1 .
C1 C2 H2A 109.1 .
O3 C2 H2B 109.1 .
C1 C2 H2B 109.1 .
H2A C2 H2B 107.8 .
C8 C3 O3 124.9(12) .
C8 C3 C4 118.6(13) .
O3 C3 C4 116.5(13) .
C3 C4 C5 120.7(14) .
C3 C4 Cl1 120.4(12) .
C5 C4 Cl1 118.9(11) .
C6 C5 C4 118.0(13) .
C6 C5 H5 121.0 .
C4 C5 H5 121.0 .
C5 C6 C7 122.0(15) .
C5 C6 Cl2 118.8(12) .
C7 C6 Cl2 119.2(14) .
C8 C7 C6 118.8(17) .
C8 C7 H7 120.6 .
C6 C7 H7 120.6 .
C7 C8 C3 121.9(14) .
C7 C8 H8 119.1 .
C3 C8 H8 119.1 .
C1 O2 Tl1 135.6(9) .
C1 O2 Tl1 93.3(9) 2
Tl1 O2 Tl1 106.9(4) 2
C3 O3 C2 116.3(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 O2 2.708(10) .
Tl1 O2 2.786(10) 2_545
C1 O2 1.223(18) .
C1 O1 1.261(16) .
C1 C2 1.51(2) .
C2 O3 1.412(14) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.37(2) .
C3 O3 1.381(16) .
C3 C4 1.386(18) .
C4 C5 1.39(2) .
C4 Cl1 1.740(16) .
C5 C6 1.37(2) .
C5 H5 0.9300 .
C6 C7 1.37(2) .
C6 Cl2 1.754(15) .
C7 C8 1.35(2) .
C7 H7 0.9300 .
C8 H8 0.9300 .
O2 Tl1 2.787(10) 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139202598
