Synthesis and structural features of the first thallium(I) selenoether derivatives
Hill, Nicholas J.; Levason, William; Light, Mark E.; Reid, Gillian; Chemical Communications (Cambridge, United Kingdom)  (2003) 110–111; doi:10.1039/b209729j

data_7113900
_publ_section_title
;
 Synthesis and structural features of the first thallium(I) selenoether
 derivatives
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              110
_journal_page_last               111
_journal_paper_doi               10.1039/b209729j
_journal_year                    2003
_chemical_compound_source        MeCN
_chemical_formula_moiety         'C5 H12 F6 P Se2 Tl '
_chemical_formula_structural     '[Tl{MeSe(CH2)3SeMe}]PF6'
_chemical_formula_sum            'C5 H12 F6 P Se2 Tl'
_chemical_formula_weight         579.40
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.932(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9081(3)
_cell_length_b                   7.9111(3)
_cell_length_c                   10.4005(4)
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_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     636.62(4)
_computing_cell_refinement       'Nonius Kappa CCD Diffractometer Control'
_computing_data_collection       'Nonius Kappa CCD Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      120.0(1)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
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_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'mercury CCD'
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_diffrn_radiation_source         'Nonius Kappa CCD rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04240
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2460
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    18.551
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       colourless
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.20
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_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.1035(99)
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.528
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0400
_refine_ls_shift/su_mean         0.0091
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0530
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                737
_reflns_number_total             1314
_reflns_threshold_expression     I>2.00\s(I)
_cod_duplicate_entry             7103632
_cod_data_source_file            b209729j.txt
_cod_data_source_block           '_02njh014.inf'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2        '
_cod_original_formula_sum        'C5 H12 F6 P Se2 Tl '
_cod_database_code               7113900