The photochemistry of rhenium(i) tricarbonyl N-heterocyclic carbene complexes.
Vaughan, Jamila G.; Reid, Brodie L.; Ramchandani, Sushil; Wright, Phillip J.; Muzzioli, Sara; Skelton, Brian W.; Raiteri, Paolo; Brown, David H.; Stagni, Stefano; Massi, Massimiliano; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14100–14114; doi:10.1039/c3dt51614h

data_7021934
_publ_section_title
;
 The photochemistry of rhenium(i) tricarbonyl N-heterocyclic carbene
 complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14100
_journal_page_last               14114
_journal_paper_doi               10.1039/c3dt51614h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C21 H13 Br N3 O3 Re'
_chemical_formula_sum            'C21 H13 Br N3 O3 Re'
_chemical_formula_weight         621.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-08-03T10:38:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.701(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6245(2)
_cell_length_b                   11.8726(2)
_cell_length_c                   30.9574(4)
_cell_measurement_reflns_used    14319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.6286
_cell_measurement_theta_min      2.8731
_cell_volume                     3904.69(11)
_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      0.0534419
_diffrn_orient_matrix_UB_12      0.0345957
_diffrn_orient_matrix_UB_13      0.0037139
_diffrn_orient_matrix_UB_21      0.037954
_diffrn_orient_matrix_UB_22      -0.0390958
_diffrn_orient_matrix_UB_23      -0.011257
_diffrn_orient_matrix_UB_31      -0.0126877
_diffrn_orient_matrix_UB_32      0.0290097
_diffrn_orient_matrix_UB_33      -0.0196161
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            56772
_diffrn_reflns_theta_full        35
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    8.299
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.169
_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            yellow
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.478
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8586
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+19.8111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                7515
_reflns_number_total             8586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt51614h.txt
_cod_data_source_block           mxm67
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_database_code               7021934