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_4348144
_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         'C38 H24 Cl5 N7 Re S, F6 P'
_chemical_formula_sum            'C38 H24 Cl5 F6 N7 P Re S'
_chemical_formula_weight         1119.12
_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 Aug 18 15:29:33 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                97.016(8)
_cell_angle_beta                 104.947(8)
_cell_angle_gamma                105.707(9)
_cell_formula_units_Z            2
_cell_length_a                   11.6465(11)
_cell_length_b                   12.4634(12)
_cell_length_c                   17.4211(15)
_cell_measurement_reflns_used    5390
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1598
_cell_measurement_theta_min      3.3861
_cell_volume                     2301.3(4)
_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      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -83.00   54.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5212    0.0000  120.0000 137

  2 omega   -5.00   46.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5212   37.0000  -30.0000 51

  3 omega    6.00   61.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337  -99.0000 -120.0000 55

  4 omega  -11.00   69.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337   77.0000    0.0000 80

  5 omega   -8.00   86.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337   77.0000  120.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0316743000
_diffrn_orient_matrix_UB_12      -0.0188998000
_diffrn_orient_matrix_UB_13      -0.0422086000
_diffrn_orient_matrix_UB_21      -0.0316254000
_diffrn_orient_matrix_UB_22      -0.0534603000
_diffrn_orient_matrix_UB_23      0.0068557000
_diffrn_orient_matrix_UB_31      -0.0490725000
_diffrn_orient_matrix_UB_32      0.0208752000
_diffrn_orient_matrix_UB_33      0.0050748000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18537
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47258
_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             1092
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.870
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8078
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                6476
_reflns_number_total             8078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01017_si_002.cif
_cod_data_source_block           081815a_on
_cod_database_code               4348144
_cell_oxdiff_angle_alpha         97.016(8)
_cell_oxdiff_angle_beta          104.947(8)
_cell_oxdiff_angle_gamma         105.707(9)
_cell_oxdiff_length_a            11.6465(11)
_cell_oxdiff_length_b            12.4634(12)
_cell_oxdiff_length_c            17.4211(15)
_cell_oxdiff_measurement_reflns_used 5400
_cell_oxdiff_volume              2301.3(4)
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30