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_4348146
_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         'C70 H91 N7 Re, F6 P'
_chemical_formula_sum            'C70 H91 F6 N7 P Re'
_chemical_formula_weight         1361.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Mon Feb 02 11:30:12 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                90.0
_cell_angle_beta                 99.9562(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.17588(14)
_cell_length_b                   14.41572(10)
_cell_length_c                   23.80992(16)
_cell_measurement_reflns_used    17281
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.6268
_cell_measurement_theta_min      3.5960
_cell_volume                     6820.82(8)
_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  '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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega   14.00   39.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -104.0000 -156.0000 25

  2 omega   -6.00   43.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -104.0000 -124.0000 49

  3 omega  -15.00   54.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 69

  4 omega -122.00  -34.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000   30.0000 88

  5 omega   74.00  125.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000    0.0000 51

  6 omega   97.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000   30.0000 26

  7 omega   85.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -90.0000 39

  8 omega -103.00  -14.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  111.0000 -150.0000 89

  9 omega   38.00   66.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -180.0000 28

 10 omega   41.00   70.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 29

 11 omega   40.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 29

 12 omega   41.00   75.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -22.0000   14.0000 34

 13 omega   39.00   65.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -30.0000 26

 14 omega   37.00   64.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 27

 15 omega  101.00  140.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -77.0000   60.0000 39

 16 omega   43.00   87.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -104.0000   55.0000 44

 17 omega   47.00   85.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -77.0000   60.0000 38

 18 omega   39.00   70.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   60.0000 31

 19 omega   38.00   63.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -150.0000 25

 20 omega   38.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000    0.0000 31

 21 omega  123.00  166.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   63.0000  -30.0000 43

 22 omega   40.00   79.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000    0.0000 39

 23 omega   92.00  142.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000    0.0000 50

 24 omega   39.00   72.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 33

 25 omega   41.00   71.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 30
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0730604000
_diffrn_orient_matrix_UB_12      0.0285525000
_diffrn_orient_matrix_UB_13      0.0024334000
_diffrn_orient_matrix_UB_21      0.0147097000
_diffrn_orient_matrix_UB_22      0.0986610000
_diffrn_orient_matrix_UB_23      -0.0195070000
_diffrn_orient_matrix_UB_31      -0.0214387000
_diffrn_orient_matrix_UB_32      -0.0294687000
_diffrn_orient_matrix_UB_33      -0.0626639000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29928
_diffrn_reflns_theta_full        71.76
_diffrn_reflns_theta_max         71.76
_diffrn_reflns_theta_min         3.60
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69746
_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    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         13141
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+3.0329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                12456
_reflns_number_total             13141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01017_si_002.cif
_cod_data_source_block           013015a_on
_cod_database_code               4348146
_cell_oxdiff_angle_alpha         89.9334(19)
_cell_oxdiff_angle_beta          99.9350(19)
_cell_oxdiff_angle_gamma         89.991(2)
_cell_oxdiff_length_a            20.1682(5)
_cell_oxdiff_length_b            14.4175(4)
_cell_oxdiff_length_c            23.8145(5)
_cell_oxdiff_measurement_reflns_used 17281
_cell_oxdiff_volume              6820.8(3)
_reflns_odcompleteness_completeness 98.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.63