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
Akhbari, Kamran; Morsali, Ali; CrystEngComm 14 (2012) 1618–; doi:10.1039/c1ce06132a

data_7207349
_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 Br4 Cl4 O4 Tl4'
_chemical_formula_sum            'C24 H12 Br4 Cl4 O4 Tl4'
_chemical_formula_weight         1643.26
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4773(7)
_cell_length_b                   17.4773(7)
_cell_length_c                   10.2912(2)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      3.27
_cell_volume                     3143.51(19)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10274
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    25.898
_exptl_absorpt_correction_T_max  0.6955
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880.0
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.651
_refine_diff_density_min         -2.352
_refine_diff_density_rms         0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2069
_reflns_number_total             2925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06132a.txt
_cod_data_source_block           5
_cod_original_cell_volume        3143.5(4)
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               7207349