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_4348143
_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         'C40 H26 Cl5 N7 Re, F6 P'
_chemical_formula_sum            'C40 H26 Cl5 F6 N7 P Re'
_chemical_formula_weight         1113.10
_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
;
'Tue Oct 14 16:01:09 2014'
;
_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                78.272(3)
_cell_angle_beta                 78.541(3)
_cell_angle_gamma                84.586(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6688(5)
_cell_length_b                   13.4002(4)
_cell_length_c                   14.0772(5)
_cell_measurement_reflns_used    10818
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.7362
_cell_measurement_theta_min      3.3710
_cell_volume                     2289.65(14)
_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
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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  'XL (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 0.973
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_diffrn_measurement_details
;
  1 omega   22.00   61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 39

  2 omega   38.00   71.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -180.0000 33

  3 omega   30.00   62.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 32

  4 omega  -19.00   28.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 47

  5 omega  -16.00   14.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 30

  6 omega -125.00  -27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  -60.0000 98

  7 omega   76.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -180.0000 36

  8 omega   -2.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -99.0000 -150.0000 86

  9 omega   74.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  120.0000 51

 10 omega   35.00  123.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000  150.0000 88

 11 omega  -40.00    7.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   37.0000  -90.0000 47

 12 omega -112.00  -80.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  -90.0000 32

 13 omega -129.00  -63.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  -30.0000 66

 14 omega   38.00   71.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -30.0000 33

 15 omega  153.00  178.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000   30.0000 25

 16 omega   95.00  143.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000   30.0000 48

 17 omega   38.00   71.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -120.0000 33

 18 omega   40.00   68.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -60.0000 28

 19 omega  121.00  146.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -64.0000 25

 20 omega   38.00   65.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 27

 21 omega   37.00   64.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 27

 22 omega   50.00   81.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   60.0000 31

 23 omega   42.00  178.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -12.0000   30.0000 136

 24 omega   45.00   78.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 33

 25 omega   41.00   72.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 31

 26 omega   43.00   68.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   90.0000 25

 27 omega   37.00   62.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 25

 28 omega   43.00   71.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 28

 29 omega   39.00   65.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 26

 30 omega   44.00   71.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -150.0000 27

 31 omega   54.00  118.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000    0.0000 64

 32 omega   39.00   68.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  120.0000 29

 33 omega   94.00  146.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -150.0000 52

 34 omega   45.00   72.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 27

 35 omega   55.00  108.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -64.0000 53

 36 omega   42.00  121.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   90.0000 79

 37 omega   52.00  146.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  155.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0893022000
_diffrn_orient_matrix_UB_12      -0.0306511000
_diffrn_orient_matrix_UB_13      -0.0466830000
_diffrn_orient_matrix_UB_21      -0.0861342000
_diffrn_orient_matrix_UB_22      0.0496804000
_diffrn_orient_matrix_UB_23      0.0725425000
_diffrn_orient_matrix_UB_31      0.0070536000
_diffrn_orient_matrix_UB_32      0.1020923000
_diffrn_orient_matrix_UB_33      -0.0740902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17291
_diffrn_reflns_theta_full        71.87
_diffrn_reflns_theta_max         71.87
_diffrn_reflns_theta_min         3.37
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38091
_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    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8762
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+3.7533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                8229
_reflns_number_total             8762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01017_si_002.cif
_cod_data_source_block           101314a_on
_cod_original_cell_volume        2289.64(14)
_cod_database_code               4348143
_cell_oxdiff_angle_alpha         78.272(3)
_cell_oxdiff_angle_beta          78.541(3)
_cell_oxdiff_angle_gamma         84.586(3)
_cell_oxdiff_length_a            12.6688(5)
_cell_oxdiff_length_b            13.4002(4)
_cell_oxdiff_length_c            14.0772(5)
_cell_oxdiff_measurement_reflns_used 10818
_cell_oxdiff_volume              2289.64(14)
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13