N-Heterocyclic carbenes as π*-acceptors in luminescent Re(i) triscarbonyl complexes.
Casson, Lee A.; Muzzioli, Sara; Raiteri, Paolo; Skelton, Brian W.; Stagni, Stefano; Massi, Massimiliano; Brown, David H.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11960–11967; doi:10.1039/c1dt11233c

data_7017380
_publ_section_title
;
 N-Heterocyclic carbenes as \p*-acceptors in luminescent Re(i)
 triscarbonyl complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11960
_journal_page_last               11967
_journal_paper_doi               10.1039/c1dt11233c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C19 H17 Br N3 O3 Re'
_chemical_formula_sum            'C19 H17 Br N3 O3 Re'
_chemical_formula_weight         601.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-09T20:17:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.64320(10)
_cell_length_b                   13.3074(2)
_cell_length_c                   14.9716(2)
_cell_measurement_reflns_used    21112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.6391
_cell_measurement_theta_min      2.7797
_cell_volume                     1876.61(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.057422
_diffrn_orient_matrix_UB_12      0.0173291
_diffrn_orient_matrix_UB_13      -0.0343999
_diffrn_orient_matrix_UB_21      0.0311204
_diffrn_orient_matrix_UB_22      -0.0223998
_diffrn_orient_matrix_UB_23      -0.0339728
_diffrn_orient_matrix_UB_31      -0.0375113
_diffrn_orient_matrix_UB_32      -0.0451425
_diffrn_orient_matrix_UB_33      0.0036582
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87933
_diffrn_reflns_theta_full        40.5
_diffrn_reflns_theta_max         40.74
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    8.629
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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            yellow
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.382
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         11995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+1.8730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                9639
_reflns_number_total             11995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11233c.txt
_cod_data_source_block           dbc058
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_database_code               7017380