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_7016818
_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         'C17 H8 Br F3 N3 O4 Re, C3 H6 O'
_chemical_formula_sum            'C20 H14 Br F3 N3 O5 Re'
_chemical_formula_weight         699.45
_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             2011-01-21
_audit_creation_method
;
Olex2 1.1
(compiled 2010.09.30 svn.r1450, GUI svn.r3284)
;
_cell_angle_alpha                97.534(4)
_cell_angle_beta                 97.506(4)
_cell_angle_gamma                99.618(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7190(3)
_cell_length_b                   10.9686(6)
_cell_length_c                   12.2992(6)
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1746
_cell_measurement_theta_min      3.667
_cell_volume                     1135.61(9)
_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      293(2)
_diffrn_detector_area_resol_mean 16.127
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
1 omega 7.00 33.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -39.7727 37.0000 -180.0000 26

2 omega -51.00 -22.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -39.7727 37.0000 -180.0000 29

3 omega 17.00 107.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 39.7727 37.0000 -60.0000 90

4 omega -31.00 66.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 39.7727 -37.0000 120.0000 97

5 omega -26.00 66.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 39.7727 -37.0000 0.0000 92

6 omega -84.00 6.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 77.0000 -30.0000 90

7 omega -78.00 -38.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 50.0000 90.0000 40

8 omega -140.00 -80.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 179.0000 0.0000 60

9 omega 96.00 167.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 50.0000 -60.0000 71

10 omega 59.00 121.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 -50.0000 60.0000 62

11 omega 86.00 178.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 25.0000 60.0000 92

12 omega 87.00 114.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 50.0000 -120.0000 27

13 omega 148.00 178.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 50.0000 -120.0000 30

14 omega 37.00 67.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 -92.0000 -145.0000 30

15 omega 39.00 123.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 -50.0000 -150.0000 84

16 omega 87.00 124.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 50.0000 0.0000 37

17 omega 96.00 143.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 -25.0000 60.0000 47

18 omega 44.00 70.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 -25.0000 60.0000 26

19 omega 39.00 120.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 -50.0000 -30.0000 81

20 omega 72.00 119.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 -92.0000 -145.0000 47

21 omega 54.00 144.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 -92.0000 93.0000 90

22 omega 46.00 114.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 109.0296 -92.0000 -9.0000 68
;
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0469785
_diffrn_orient_matrix_UB_12      0.0263862
_diffrn_orient_matrix_UB_13      -0.1185947
_diffrn_orient_matrix_UB_21      -0.055901
_diffrn_orient_matrix_UB_22      0.1190331
_diffrn_orient_matrix_UB_23      0.0477373
_diffrn_orient_matrix_UB_31      0.1660888
_diffrn_orient_matrix_UB_32      0.0770536
_diffrn_orient_matrix_UB_33      0.0043277
_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  0.0193
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6591
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    13.093
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.39418
_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    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0443P)
^2^+1.6833P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3780
_reflns_number_total             4037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10831j.txt
_cod_data_source_block           1
_cod_database_code               7016818