Luminescent Rhenium(I) Pyridyldiaminocarbene Complexes: Photophysics, Anion-Binding, and CO2-Capturing Properties.
Ng, Chi-On; Cheng, Shun-Cheung; Chu, Wing-Kin; Tang, Kin-Man; Yiu, Shek-Man; Ko, Chi-Chiu; Inorganic chemistry 55 (2016) 7969–7979; doi:10.1021/acs.inorgchem.6b01017

data_4348145
_publ_section_title
;
 Luminescent Rhenium(I) Pyridyldiaminocarbene Complexes: Photophysics,
 Anion-Binding, and CO2-Capturing Properties.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7969
_journal_page_last               7979
_journal_paper_doi               10.1021/acs.inorgchem.6b01017
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'0.75(C H2 Cl2), 0.25(C6 H14), C50 H51 N7 Re, F6 P'
_chemical_formula_sum            'C52.25 H56 Cl1.5 F6 N7 P Re'
_chemical_formula_weight         1166.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Feb 26 15:09:38 2015'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_cell_angle_alpha                68.848(2)
_cell_angle_beta                 82.7157(17)
_cell_angle_gamma                74.5455(18)
_cell_formula_units_Z            4
_cell_length_a                   12.3686(2)
_cell_length_b                   19.9396(5)
_cell_length_c                   24.0236(6)
_cell_measurement_reflns_used    19807
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.5909
_cell_measurement_theta_min      3.8656
_cell_volume                     5322.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
  1 omega  -19.00   44.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 63

  2 omega   39.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 33

  3 omega  -69.00   20.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -60.0000 89

  4 omega -126.00   18.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000    0.0000  -30.0000 144

  5 omega -101.00  -42.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000  120.0000 59

  6 omega   98.00  126.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 28

  7 omega   76.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -90.0000 28

  8 omega   99.00  126.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -60.0000 27

  9 omega   -4.00   85.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -77.0000 -120.0000 89

 10 omega  -51.00    6.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   37.0000    0.0000 57

 11 omega  -86.00   -9.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   63.0000   90.0000 77

 12 omega   44.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -30.0000 27

 13 omega   83.00  146.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   84.0000 63

 14 omega   45.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   90.0000 26

 15 omega   38.00   66.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000    0.0000 28

 16 omega   41.00   69.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -120.0000 28

 17 omega   84.00  140.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000    5.0000 56

 18 omega   71.00   98.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -166.0000 27

 19 omega   38.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -180.0000 33

 20 omega   51.00   83.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 32

 21 omega   44.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 27

 22 omega   80.00  162.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000   30.0000 82

 23 omega   42.00   75.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000    5.0000 33

 24 omega   85.00  110.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  150.0000 25

 25 omega   44.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 27

 26 omega   37.00   64.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 27

 27 omega   48.00   80.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   90.0000 32

 28 omega   40.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   60.0000 31

 29 omega   41.00   80.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 39

 30 omega   76.00  175.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  -60.0000 99

 31 omega   85.00  119.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   37.0000 -150.0000 34

 32 omega   38.00   69.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -90.0000 31

 33 omega   47.00   83.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   30.0000 36

 34 omega  105.00  169.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  111.0000  -60.0000 64

 35 omega  146.00  173.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   37.0000 -150.0000 27

 36 omega   55.00  142.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -61.0000 87

 37 omega  122.00  146.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -133.0000 24

 38 omega   52.00  110.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -133.0000 58
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0212979000
_diffrn_orient_matrix_UB_12      -0.0294648000
_diffrn_orient_matrix_UB_13      0.0673691000
_diffrn_orient_matrix_UB_21      -0.0245661000
_diffrn_orient_matrix_UB_22      -0.0740018000
_diffrn_orient_matrix_UB_23      0.0055863000
_diffrn_orient_matrix_UB_31      0.1251476000
_diffrn_orient_matrix_UB_32      -0.0305410000
_diffrn_orient_matrix_UB_33      -0.0127911000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39163
_diffrn_reflns_theta_full        71.73
_diffrn_reflns_theta_max         71.73
_diffrn_reflns_theta_min         3.87
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.997
_refine_diff_density_min         -3.486
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         20149
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0738
_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^)+(0.1409P)^2^+23.8623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                16993
_reflns_number_total             20149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01017_si_002.cif
_cod_data_source_block           022415a_on
_cod_original_cell_volume        5322.7(2)
_cod_original_formula_sum        'C52.25 H56 Cl1.50 F6 N7 P Re'
_cod_database_code               4348145
_cell_oxdiff_angle_alpha         68.848(2)
_cell_oxdiff_angle_beta          82.7157(17)
_cell_oxdiff_angle_gamma         74.5455(18)
_cell_oxdiff_length_a            12.3686(2)
_cell_oxdiff_length_b            19.9396(5)
_cell_oxdiff_length_c            24.0236(6)
_cell_oxdiff_measurement_reflns_used 19807
_cell_oxdiff_volume              5322.7(2)
_reflns_odcompleteness_completeness 96.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.59