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_7016820
_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 H11 Br N3 O4 Re, C3 H6 O'
_chemical_formula_sum            'C20 H17 Br N3 O5 Re'
_chemical_formula_weight         645.48
_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                118.902(2)
_cell_angle_beta                 99.420(2)
_cell_angle_gamma                93.226(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4454(2)
_cell_length_b                   12.9411(2)
_cell_length_c                   13.0901(3)
_cell_measurement_reflns_used    17671
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.3832
_cell_measurement_theta_min      2.9888
_cell_volume                     1075.81(5)
_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 16.127
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -67.00 -3.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- -37.8894 77.0000 90.0000 64

2 omega -67.00 -37.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- -37.8894 77.0000 -150.0000 30

3 omega -88.00 -27.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- -37.8894 -51.0000 -99.0000 61

4 omega -89.00 -24.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- -37.8894 -37.0000 -60.0000 65

5 omega -25.00 30.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- -37.8894 77.0000 -150.0000 55

6 omega 18.00 100.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 77.0000 120.0000 82

7 omega -4.00 22.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 103.0000 87.0000 26

8 omega 20.00 57.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 37.0000 -120.0000 37

9 omega -31.00 20.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 -37.0000 0.0000 51

10 omega 42.00 88.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 -133.0000 -65.0000 46

11 omega 3.00 39.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 87.0000 10.0000 36

12 omega -10.00 56.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 0.0000 -180.0000 66

13 omega -108.00 -16.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- -37.8894 -49.0000 13.0000 92

14 omega -8.00 18.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 107.0000 -146.0000 26

15 omega -34.00 28.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 -37.0000 120.0000 62

16 omega 13.00 54.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 37.0000 -90.0000 41

17 omega -34.00 28.00 1.0000 32.0000
omega____ theta____ kappa____ phi______ frames
- 38.5144 -37.0000 -60.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.008145
_diffrn_orient_matrix_UB_12      -0.0170799
_diffrn_orient_matrix_UB_13      -0.0610519
_diffrn_orient_matrix_UB_21      0.0955882
_diffrn_orient_matrix_UB_22      -0.0033358
_diffrn_orient_matrix_UB_23      0.0057654
_diffrn_orient_matrix_UB_31      -0.018886
_diffrn_orient_matrix_UB_32      -0.0609564
_diffrn_orient_matrix_UB_33      -0.0161918
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14101
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    7.541
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.25298
_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    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0179P)^2^+1.4301P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                3624
_reflns_number_total             3804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10831j.txt
_cod_data_source_block           3
_cod_original_cell_volume        1075.80(4)
_cod_database_code               7016820