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_7009035
_publ_section_title
;
 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
;
_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            'C12 H16 B I2 N6 S3 Tl'
_chemical_formula_weight         809.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Aug  3 13:43:22 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                87.41(2)
_cell_angle_beta                 88.53(1)
_cell_angle_gamma                86.64(1)
_cell_formula_units_Z            2
_cell_length_a                   10.468(2)
_cell_length_b                   10.543(2)
_cell_length_c                   10.620(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      24.3
_cell_volume                     1168.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  'SHELXL-93, (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993) '
_computing_structure_solution    'SHELXS (Sheldrick, 1986)'
_diffrn_ambient_temperature      203.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.09450
_diffrn_orient_matrix_UB_12      -0.01234
_diffrn_orient_matrix_UB_13      0.01145
_diffrn_orient_matrix_UB_21      0.01179
_diffrn_orient_matrix_UB_22      0.08604
_diffrn_orient_matrix_UB_23      -0.04070
_diffrn_orient_matrix_UB_31      -0.00961
_diffrn_orient_matrix_UB_32      0.03858
_diffrn_orient_matrix_UB_33      0.08427
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.97
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5392
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        -5.64
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.819
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       plate
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_refine_diff_density_max         4.224
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          0.0.0542
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+8.0539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1410
_refine_ls_wR_factor_obs         0.1328
_reflns_number_observed          4212
_reflns_number_total             5107
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908236k.txt
_cod_data_source_block           '[Tl(Tm)2]+[TlI4]-'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+8.0539P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+8.0539P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1168.6(4)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H16 B I2 N6 S3 Tl '
_cod_database_code               7009035