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_7021932
_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         'C17 H11 Br N3 O3 Re'
_chemical_formula_sum            'C17 H11 Br N3 O3 Re'
_chemical_formula_weight         571.4
_chemical_name_systematic
;
?
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2012-02-20T14:55:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.719(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7834(3)
_cell_length_b                   8.4832(3)
_cell_length_c                   17.0208(6)
_cell_measurement_reflns_used    11903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.9583
_cell_measurement_theta_min      2.7972
_cell_volume                     1689.73(10)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
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_computing_data_collection
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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
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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      0.052956
_diffrn_orient_matrix_UB_12      0.031141
_diffrn_orient_matrix_UB_13      -0.008725
_diffrn_orient_matrix_UB_21      -0.0165442
_diffrn_orient_matrix_UB_22      0.0759454
_diffrn_orient_matrix_UB_23      0.0119513
_diffrn_orient_matrix_UB_31      0.0243741
_diffrn_orient_matrix_UB_32      -0.0161468
_diffrn_orient_matrix_UB_33      0.0392504
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.05
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26852
_diffrn_reflns_theta_full        32
_diffrn_reflns_theta_max         32
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    9.578
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.268
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_exptl_absorpt_process_details
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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    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.138
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                5175
_reflns_number_total             5877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt51614h.txt
_cod_data_source_block           mxm51
_cod_original_cell_volume        1689.73(9)
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_database_code               7021932