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_7016819
_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         'C18 H8 F3 N4 O4 Re, C3 H6 O'
_chemical_formula_sum            'C21 H14 F3 N4 O5 Re'
_chemical_formula_weight         645.56
_chemical_name_systematic
;
?
;
_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             2011-04-29
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                91.653(3)
_cell_angle_beta                 103.786(3)
_cell_angle_gamma                113.694(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8448(4)
_cell_length_b                   11.4164(4)
_cell_length_c                   11.4220(4)
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5537
_cell_measurement_theta_min      4.0215
_cell_volume                     1130.40(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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      173.0
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
1 omega -66.00 5.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -37.0000 150.0000 71

2 omega 18.00 46.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 37.0000 -30.0000 28

3 omega -24.00 11.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 37.0000 -30.0000 35

4 omega -112.00 -24.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 125.0000 -60.0000 88

5 omega -28.00 17.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 37.0000 -30.0000 45

6 omega -76.00 -27.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 125.0000 60.0000 49

7 omega 81.00 107.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 125.0000 -120.0000 26

8 omega 31.00 125.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 -180.0000 94

9 omega 83.00 118.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 111.0000 111.0000 35

10 omega 92.00 126.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 125.0000 -180.0000 34

11 omega 74.00 101.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 125.0000 -150.0000 27

12 omega 17.00 71.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -37.0000 -180.0000 54

13 omega -70.00 -29.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 25.0000 -120.0000 41

14 omega 43.00 69.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 90.0000 26

15 omega 40.00 69.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 150.0000 29

16 omega 121.00 164.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 -120.0000 43

17 omega 45.00 72.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 60.0000 27

18 omega 39.00 66.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -180.0000 27

19 omega 38.00 72.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -60.0000 34

20 omega 122.00 146.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 165.0000 24

21 omega 38.00 72.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 150.0000 34

22 omega 48.00 79.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -90.0000 31

23 omega 37.00 62.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 0.0000 25

24 omega 39.00 67.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -120.0000 28

25 omega 76.00 146.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 11.0000 70

26 omega 55.00 81.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 30.0000 26

27 omega 47.00 75.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -180.0000 28

28 omega 96.00 137.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 -180.0000 41

29 omega 91.00 116.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 120.0000 25

30 omega 125.00 171.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 120.0000 46

31 omega 51.00 83.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 0.0000 32

32 omega 38.00 72.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -150.0000 34

33 omega 140.00 175.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 -180.0000 35

34 omega 41.00 69.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 11.0000 28

35 omega 45.00 110.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 165.0000 65

36 omega 40.00 146.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -88.0000 -87.0000 106
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1155125000
_diffrn_orient_matrix_UB_12      -0.0548433000
_diffrn_orient_matrix_UB_13      0.0592678000
_diffrn_orient_matrix_UB_21      0.0292316000
_diffrn_orient_matrix_UB_22      -0.0197150000
_diffrn_orient_matrix_UB_23      -0.1241761000
_diffrn_orient_matrix_UB_31      0.1317482000
_diffrn_orient_matrix_UB_32      0.1369492000
_diffrn_orient_matrix_UB_33      0.0272165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_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            6993
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         4.02
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0560P)^2^+0.6340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3944
_reflns_number_total             3984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10831j.txt
_cod_data_source_block           2
_cod_original_cell_volume        1130.40(7)
_cod_database_code               7016819
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13