Luminescent rhenium(i) complexes with acetylamino- and trifluoroacetylamino-containing phenanthroline ligands: Anion-sensing study.
Ng, Chi-On; Lai, Sze-Wing; Feng, Hua; Yiu, Shek-Man; Ko, Chi-Chiu; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10020–10028; doi:10.1039/c1dt10831j

data_7016821
_publ_section_title
;
 Luminescent rhenium(i) complexes with acetylamino- and
 trifluoroacetylamino-containing phenanthroline ligands: Anion-sensing
 study.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10020
_journal_page_last               10028
_journal_paper_doi               10.1039/c1dt10831j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H36 N, C14 H7 F3 N3 O, H2 O'
_chemical_formula_sum            'C30 H45 F3 N4 O2'
_chemical_formula_weight         550.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2011-01-21
_audit_creation_method
;
Olex2 1.1
(compiled 2010.09.30 svn.r1450, GUI svn.r3284)
;
_cell_angle_alpha                69.356(4)
_cell_angle_beta                 89.001(3)
_cell_angle_gamma                87.549(4)
_cell_formula_units_Z            4
_cell_length_a                   8.2395(3)
_cell_length_b                   18.8039(8)
_cell_length_c                   21.5491(8)
_cell_measurement_reflns_used    24588
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      73.2931
_cell_measurement_theta_min      3.8707
_cell_volume                     3121.5(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133.0
_diffrn_detector_area_resol_mean 16.127
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
1 omega -70.00 30.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -77.0000 90.0000 100

2 omega -12.00 66.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 37.0000 -120.0000 78

3 omega -71.00 -4.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -37.0000 150.0000 67

4 omega 1.00 26.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -37.0000 150.0000 25

5 omega -24.00 2.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 18.0000 99.0000 -115.0000 26

6 omega -11.00 14.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 26.0000 90.0000 79.0000 25

7 omega -35.00 -9.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -42.0000 -88.0000 -107.0000 26

8 omega -44.00 -10.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -44.0000 -84.0000 15.0000 34

9 omega -41.00 -15.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -44.0000 -82.0000 134.0000 26

10 omega -35.00 -9.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -44.0000 -86.0000 102.0000 26

11 omega 15.00 41.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 44.0000 77.0000 42.0000 26

12 omega 47.00 114.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 44.0000 77.0000 42.0000 67

13 omega -38.00 -12.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -46.0000 -84.0000 -49.0000 26

14 omega -39.00 -12.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -46.0000 -84.0000 -176.0000 27

15 omega -43.00 -15.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -48.0000 -82.0000 -160.0000 28

16 omega -45.00 -19.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -52.0000 -83.0000 83.0000 26

17 omega -44.00 -18.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -52.0000 -84.0000 65.0000 26

18 omega -46.00 -20.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -52.0000 -81.0000 36.0000 26

19 omega -47.00 -21.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -54.0000 -82.0000 111.0000 26

20 omega -46.00 -21.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -54.0000 -84.0000 28.0000 25

21 omega -80.00 14.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 77.0000 -120.0000 94

22 omega 73.00 124.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 125.0000 120.0000 51

23 omega -122.00 -83.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -56.0000 -77.0000 132.0000 39

24 omega -62.00 -27.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -56.0000 -77.0000 132.0000 35

25 omega -65.00 -32.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -60.0000 -73.0000 -30.0000 33

26 omega -111.00 -85.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -60.0000 -73.0000 -30.0000 26

27 omega -58.00 -32.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -62.0000 -79.0000 -72.0000 26

28 omega -61.00 -33.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -79.0000 -102.0000 28

29 omega -86.00 -50.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -57.0000 111.0000 36

30 omega -134.00 -80.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -79.0000 -102.0000 54

31 omega -71.00 -34.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -77.0000 158.0000 37

32 omega -68.00 -37.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -73.0000 55.0000 31

33 omega -130.00 -92.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -73.0000 55.0000 38

34 omega -80.00 -33.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -79.0000 0.0000 47

35 omega -62.00 -33.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -79.0000 80.0000 29

36 omega -71.00 -33.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -79.0000 -127.0000 38

37 omega -133.00 -34.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -77.0000 -54.0000 99

38 omega -111.00 -85.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -77.0000 158.0000 26

39 omega -139.00 -53.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 179.0000 -150.0000 86

40 omega -123.00 -36.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -73.0000 -162.0000 87

41 omega -93.00 5.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 77.0000 120.0000 98

42 omega -58.00 -33.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -79.0000 17.0000 25

43 omega -134.00 -84.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -79.0000 17.0000 50

44 omega 80.00 177.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 -60.0000 97

45 omega 80.00 170.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 30.0000 90

46 omega 80.00 177.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 -30.0000 97

47 omega 80.00 105.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 -180.0000 25

48 omega 80.00 156.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 -90.0000 76

49 omega 80.00 157.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 120.0000 77

50 omega 80.00 166.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 60.0000 86

51 omega 80.00 164.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 -150.0000 84

52 omega 120.00 178.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 0.0000 58

53 omega 80.00 105.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 0.0000 25

54 omega 117.00 178.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 -180.0000 61

55 omega 118.00 178.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 90.0000 60

56 omega 80.00 105.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 90.0000 25

57 omega 80.00 174.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 150.0000 94

58 omega 80.00 174.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 -120.0000 94

59 omega 90.00 115.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 -150.0000 25

60 omega 80.00 146.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 -81.0000 66

61 omega 47.00 73.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 -81.0000 26

62 omega 84.00 146.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 -179.0000 62

63 omega 51.00 77.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 -179.0000 26

64 omega 95.00 122.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 120.0000 27

65 omega 53.00 146.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 108.0000 93

66 omega 76.00 105.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 25.0000 60.0000 29

67 omega 82.00 102.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 0.0000 20
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0036354
_diffrn_orient_matrix_UB_12      0.0503067
_diffrn_orient_matrix_UB_13      -0.0739564
_diffrn_orient_matrix_UB_21      -0.0578195
_diffrn_orient_matrix_UB_22      -0.066733
_diffrn_orient_matrix_UB_23      -0.018563
_diffrn_orient_matrix_UB_31      -0.1779513
_diffrn_orient_matrix_UB_32      0.0263168
_diffrn_orient_matrix_UB_33      0.0047237
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40552
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.74724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         11014
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;calc w=1/[\s^2^(Fo^2^)+(0.0597P)
^2^+2.0154P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                9079
_reflns_number_total             11014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10831j.txt
_cod_data_source_block           '[Bu4N][phenNCOCF3]'
_cod_database_code               7016821