Mono-, di- and polymetallic TlI complexes stabilized by a 2,5-bis(2-pyridyl)-1-phenyl-phosphole ligand
Welsch, Stefan; Lescop, Christophe; Réau, Régis; Scheer, Manfred; Dalton Transactions  (2009) 2683–2686; doi:10.1039/b822721g

data_7001004
_publ_section_title
;
 Mono-, di- and polymetallic TlI complexes stabilized by a
 2,5-bis(2-pyridyl)-1-phenyl-phosphole ligand
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2683
_journal_page_last               2686
_journal_paper_doi               10.1039/b822721g
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         '(C24 H21 N2 P)2, Tl2, (F6 P)2'
_chemical_formula_sum            'C48 H42 F12 N4 P4 Tl2'
_chemical_formula_weight         1435.50
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.335(2)
_cell_angle_beta                 91.937(2)
_cell_angle_gamma                102.785(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8581(2)
_cell_length_b                   12.5163(2)
_cell_length_c                   18.3704(3)
_cell_measurement_reflns_used    26549
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      66.5006
_cell_measurement_theta_min      2.4046
_cell_volume                     2432.09(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material
;
PLATON (Spek, 2003) and SHELXL-97 (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
1 omega 10.00 63.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 45.0000 210.0000 0.0000 0.0000 53

2 omega 33.00 86.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 11.6137 45.0000 210.0000 0.0000 0.0000 53

3 omega -45.00 13.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 77.0000 90.0000 0.0000 0.0000 58

4 omega -39.00 14.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 45.0000 30.0000 0.0000 0.0000 53

5 omega -16.00 37.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 11.6137 45.0000 150.0000 0.0000 0.0000 53

6 omega -37.00 16.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -11.6137 -45.0000 210.0000 0.0000 0.0000 53

7 omega -112.00 -58.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 101.0000 54.0000 0.0000 0.0000 54

8 omega -115.00 -62.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -45.0000 300.0000 0.0000 0.0000 53

9 omega -116.00 -12.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 113.0000 172.0000 0.0000 0.0000 104

10 omega -124.00 -65.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 77.0000 210.0000 0.0000 0.0000 59

11 omega -114.00 -60.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 108.0000 298.0000 0.0000 0.0000 54

12 omega -165.00 -111.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -45.0000 120.0000 0.0000 0.0000 54

13 omega -119.00 -64.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 119.0000 227.0000 0.0000 0.0000 55

14 omega -165.00 -111.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -45.0000 30.0000 0.0000 0.0000 54

15 omega -114.00 -56.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -77.0000 60.0000 0.0000 0.0000 58

16 omega -115.00 -61.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 112.0000 114.0000 0.0000 0.0000 54

17 omega -165.00 -111.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 -45.0000 270.0000 0.0000 0.0000 54

18 omega 69.00 127.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -77.0000 240.0000 0.0000 0.0000 58

19 omega 19.00 72.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -45.0000 180.0000 0.0000 0.0000 53

20 omega 19.00 72.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -45.0000 210.0000 0.0000 0.0000 53

21 omega 60.00 118.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 77.0000 120.0000 0.0000 0.0000 58

22 omega 69.00 127.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -77.0000 300.0000 0.0000 0.0000 58

23 omega 66.00 119.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 45.0000 330.0000 0.0000 0.0000 53

24 omega 66.00 119.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 45.0000 180.0000 0.0000 0.0000 53

25 omega 114.00 172.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 77.0000 150.0000 0.0000 0.0000 58

26 omega 69.00 127.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 -77.0000 180.0000 0.0000 0.0000 58

27 omega 114.00 172.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 93.5000 77.0000 240.0000 0.0000 0.0000 58

28 omega -178.00 -1.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 0.0000 330.0000 0.0000 0.0000 177

29 omega -178.00 -1.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 0.0000 150.0000 0.0000 0.0000 177

30 omega -178.00 -1.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 0.0000 180.0000 0.0000 0.0000 177

31 omega -178.00 -1.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 0.0000 210.0000 0.0000 0.0000 177

32 omega -178.00 -1.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 0.0000 0.0000 0.0000 0.0000 177

33 omega -178.00 -90.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -90.0000 0.0000 30.0000 0.0000 0.0000 88

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37915
_diffrn_reflns_reduction_process
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;
_diffrn_reflns_theta_full        66.64
_diffrn_reflns_theta_max         66.64
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.583
_exptl_absorpt_correction_T_max  0.41700
_exptl_absorpt_correction_T_min  0.00248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.985
_refine_diff_density_min         -2.117
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0624P)^2^+6.8836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                7663
_reflns_number_total             8341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b822721g.txt
_cod_data_source_block           sw141
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2432.10(7)
_cod_database_code               7001004