Preparation and crystal structure of the [bis{hydrotris(methimazolyl)borato}thallium(III)] cation: modulated chemistry resulting from the use of soft and hard tripodal ligands
Slavin, Paul A.; Reglinski, John; Spicer, Mark D.; Kennedy, Alan R.; Journal of the Chemical Society, Dalton Transactions  (2000) 239–; doi:10.1039/a908236k

data_7009034
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Preparation and crystal structure of the
 [bis{hydrotris(methimazolyl)borato}thallium(III)] cation: modulated
 chemistry resulting from the use of soft and hard tripodal ligands
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_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              239
_journal_paper_doi               10.1039/a908236k
_journal_year                    2000
_chemical_formula_sum            'C9 H14 B0.67 Cl2 I0.33 N4 O0.67 S2 Tl0.33'
_chemical_formula_weight         441.56
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_date             'Wed Jul 14 10:48:43 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.272(3)
_cell_length_b                   17.2720
_cell_length_c                   17.2720
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      37.5
_cell_measurement_theta_min      33.5
_cell_volume                     5152.6(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.05441
_diffrn_orient_matrix_UB_12      -0.01552
_diffrn_orient_matrix_UB_13      -0.01228
_diffrn_orient_matrix_UB_21      0.01972
_diffrn_orient_matrix_UB_22      -0.04566
_diffrn_orient_matrix_UB_23      -0.02966
_diffrn_orient_matrix_UB_31      -0.00172
_diffrn_orient_matrix_UB_32      -0.03204
_diffrn_orient_matrix_UB_33      0.04819
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  7.82
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5032
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -6.75
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.322
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
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_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_parameters     173
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_obs          0.0712
_refine_ls_shift/esd_max         0.3550
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.0812
_refine_ls_wR_factor_obs         0.0748
_reflns_number_observed          1373
_reflns_number_total             1684
_reflns_observed_criterion       2.00
_cod_data_source_file            a908236k.txt
_cod_data_source_block           '[Tl(Tm)2]I.2H2O.3CH2Cl2'
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 35 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        5152(1)
_cod_original_sg_symbol_H-M      'P 21 3     '
_cod_database_code               7009034