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_7021936
_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, 0.5(C4 H10 O)'
_chemical_formula_sum            'C24 H31 Br N3 O5.5 P Re'
_chemical_formula_weight         746.6
_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             2012-07-16T10:24:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.172(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3806(5)
_cell_length_b                   12.9573(10)
_cell_length_c                   12.8904(10)
_cell_measurement_reflns_used    13674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.3564
_cell_measurement_theta_min      2.7086
_cell_volume                     2693.0(3)
_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      0.0050016
_diffrn_orient_matrix_UB_12      -0.0459681
_diffrn_orient_matrix_UB_13      0.0304166
_diffrn_orient_matrix_UB_21      0.0137652
_diffrn_orient_matrix_UB_22      0.0295348
_diffrn_orient_matrix_UB_23      0.0461024
_diffrn_orient_matrix_UB_31      -0.0414796
_diffrn_orient_matrix_UB_32      0.0042583
_diffrn_orient_matrix_UB_33      0.0085386
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40569
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    6.096
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.335
_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, 887-897)

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.381
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                6358
_reflns_number_total             7154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt51614h.txt
_cod_data_source_block           mxm56y
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_formula_sum        'C24 H31 Br N3 O5.50 P Re'
_cod_database_code               7021936