Synthesis and characterization of four new thallium(i) tetrazole supramolecular compounds with various secondary interactions; new precursors for thallium(iii) oxide nano-particles
Parast, Mohammad Sadegh Yazdan; Morsali, Ali; Ebrahimpour, Parisa; Dalton Transactions 41 (2012) 5848–; doi:10.1039/c2dt12259f

data_7018857
_publ_section_title
;
 Synthesis and characterization of four new thallium(i) tetrazole
 supramolecular compounds with various secondary interactions; new
 precursors for thallium(iii) oxide nano-particles
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              5848
_journal_paper_doi               10.1039/c2dt12259f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C4 H2 N4 Tl1'
_chemical_formula_sum            'C4 H2 N4 Tl'
_chemical_formula_weight         310.48
_chemical_name_common            56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.814(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.9570(6)
_cell_length_b                   3.8807(1)
_cell_length_c                   12.6821(3)
_cell_measurement_reflns_used    2249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.14
_cell_volume                     1086.36(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT V7.68A'
_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 0.993
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3609
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    29.622
_exptl_absorpt_correction_T_max  0.1512
_exptl_absorpt_correction_T_min  0.0699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1080.0
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+9.3568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                1153
_reflns_number_total             1249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12259f.txt
_cod_data_source_block           morsali56_0m
_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 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C4 H2 N4 Tl1'
_cod_database_code               7018857