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_7021937
_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         'C22 H26 Br N3 O5 P Re'
_chemical_formula_sum            'C22 H26 Br N3 O5 P Re'
_chemical_formula_weight         709.54
_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             2012-07-15T16:15:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.323(4)
_cell_angle_beta                 102.735(5)
_cell_angle_gamma                93.632(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4078(5)
_cell_length_b                   11.7586(6)
_cell_length_c                   12.8983(7)
_cell_measurement_reflns_used    8565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5684
_cell_measurement_theta_min      3.5123
_cell_volume                     1224.70(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 10.4738
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0860446
_diffrn_orient_matrix_UB_12      -0.0083919
_diffrn_orient_matrix_UB_13      -0.0209194
_diffrn_orient_matrix_UB_21      -0.0096178
_diffrn_orient_matrix_UB_22      -0.0237299
_diffrn_orient_matrix_UB_23      0.046027
_diffrn_orient_matrix_UB_31      -0.0076047
_diffrn_orient_matrix_UB_32      0.055853
_diffrn_orient_matrix_UB_33      0.026632
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21461
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    6.696
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
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, 887-8
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.302
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                5608
_reflns_number_total             6495
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51614h.txt
_cod_data_source_block           mxm56o
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7021937