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_4338011
_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         'C20 H12 Br N4 O3 Re'
_chemical_formula_sum            'C20 H12 Br N4 O3 Re'
_chemical_formula_weight         622.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-08-07T11:20:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.3160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   7.1179(9)
_cell_length_b                   46.0879(5)
_cell_length_c                   34.7382(5)
_cell_measurement_reflns_used    57944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.3554
_cell_measurement_theta_min      2.8727
_cell_volume                     11395.7(15)
_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 10.4738
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1279465
_diffrn_orient_matrix_UB_12      -0.0108163
_diffrn_orient_matrix_UB_13      0.0328741
_diffrn_orient_matrix_UB_21      0.114323
_diffrn_orient_matrix_UB_22      0.0283102
_diffrn_orient_matrix_UB_23      -0.0021057
_diffrn_orient_matrix_UB_31      -0.1318723
_diffrn_orient_matrix_UB_32      0.0140259
_diffrn_orient_matrix_UB_33      0.0297158
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            146805
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    15.25
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.286
_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            orange
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.97
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         20461
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+63.8617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                19096
_reflns_number_total             20461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic403138a_si_002.cif
_cod_data_source_block           mxm68
_cod_depositor_comments
'Adding full bibliography for 4338006--4338011.cif.'
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_database_code               4338011