Solid-state Conversion of Double Helix Thallium(I) Coordination Polymer to Corrugated Tape Silver(I) Polymer
Moeinian, Maryam; Akhbari, Kamran; Kawata, Satoshi; Ishikawa, Ryuta; RSC Adv.  (2016) –; doi:10.1039/C6RA09423F

data_7226246
_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       '\fand\w 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/[\s^2^(Fo^2^)+(0.1091P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            c6ra09423f2.cif
_cod_data_source_block           197cut_a
_cod_database_code               7226246
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.043
_shelx_estimated_absorpt_t_max   0.629
_shelx_res_checksum              17417
_shelx_hkl_checksum              11228