Photophysical and Photochemical Trends in Tricarbonyl Rhenium(I) N-Heterocyclic Carbene Complexes.
Vaughan, Jamila G.; Reid, Brodie L.; Wright, Phillip J.; Ramchandani, Sushil; Skelton, Brian W.; Raiteri, Paolo; Muzzioli, Sara; Brown, David H.; Stagni, Stefano; Massi, Massimiliano; Inorganic chemistry 53 (2014) 3629–; doi:10.1021/ic403138a

data_4338009
_publ_section_title
;
 Photophysical and Photochemical Trends in Tricarbonyl Rhenium(I)
 N-Heterocyclic Carbene Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3629
_journal_paper_doi               10.1021/ic403138a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C16 H10 Cl N4 O3 Re, C2 H3 N'
_chemical_formula_sum            'C18 H13 Cl N5 O3 Re'
_chemical_formula_weight         568.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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             2013-06-18T10:56:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.192(6)
_cell_angle_beta                 90.789(6)
_cell_angle_gamma                98.036(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6905(4)
_cell_length_b                   10.8368(7)
_cell_length_c                   13.3444(11)
_cell_measurement_reflns_used    4249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.86
_cell_measurement_theta_min      3.336
_cell_volume                     938.96(12)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0499116
_diffrn_orient_matrix_UB_12      0.0446655
_diffrn_orient_matrix_UB_13      0.041907
_diffrn_orient_matrix_UB_21      -0.089819
_diffrn_orient_matrix_UB_22      -0.003924
_diffrn_orient_matrix_UB_23      0.0275506
_diffrn_orient_matrix_UB_31      0.0304162
_diffrn_orient_matrix_UB_32      -0.050373
_diffrn_orient_matrix_UB_33      0.0206365
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10669
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    6.643
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
    CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         10.633
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+4.2087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                3972
_reflns_number_total             4308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic403138a_si_002.cif
_cod_data_source_block           mxm90
_cod_depositor_comments
'Adding full bibliography for 4338006--4338011.cif.'
_cod_original_cell_volume        938.96(11)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4338009