Synthesis, Structural, and Photophysical Investigation of Diimine Triscarbonyl Re(I) Tetrazolato Complexes.
Melissa V. Werrett; Daniel Chartrand; Julian D. Gale; Garry S. Hanan; Jonathan G. MacLellan; Massimiliano Massi; Sara Muzzioli; Paolo Raiteri; Brian W. Skelton; Morry Silberstein; Stefano Stagni; Inorganic Chemistry 50 (2011) 1229–1241; doi:10.1021/ic1015516

data_4324390
_publ_contact_author_address
;
 Chemistry, 
School of Biomedical, Biomolecular and Chemical Science, 
M313, University of Western Australia, 
Perth, WA 6009,
 Australia
;
_publ_contact_author_email       brian.skelton@uwa.edu.au
_publ_contact_author_fax         (+61)_08_6488_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08_6488_7107
_publ_section_title
;
 Synthesis, Structural, and Photophysical Investigation of Diimine
 Triscarbonyl Re(I) Tetrazolato Complexes.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1229
_journal_page_last               1241
_journal_paper_doi               10.1021/ic1015516
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C22 H13 N6 O3 Re'
_chemical_formula_sum            'C22 H13 N6 O3 Re'
_chemical_formula_weight         595.58
_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             2010-03-29T20:01:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.860(2)
_cell_angle_beta                 105.448(3)
_cell_angle_gamma                110.008(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2520(3)
_cell_length_b                   9.3821(3)
_cell_length_c                   12.9643(4)
_cell_measurement_reflns_used    33898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.2381
_cell_measurement_theta_min      3.8189
_cell_volume                     991.29(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0558995977
_diffrn_orient_matrix_UB_12      0.0295549026
_diffrn_orient_matrix_UB_13      0.0543218891
_diffrn_orient_matrix_UB_21      -0.0630817602
_diffrn_orient_matrix_UB_22      -0.0374648247
_diffrn_orient_matrix_UB_23      0.0207058418
_diffrn_orient_matrix_UB_31      0.0182429949
_diffrn_orient_matrix_UB_32      -0.0674557232
_diffrn_orient_matrix_UB_33      -0.0042352999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54643
_diffrn_reflns_theta_full        40
_diffrn_reflns_theta_max         40.36
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    6.169
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
          CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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    1.995
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.372
_refine_diff_density_min         -4.004
_refine_diff_density_rms         0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         12252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                10450
_reflns_number_total             12252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic1015516_si_002_2.cif
_cod_data_source_block           mxm12
_cod_original_cell_volume        991.29(5)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4324390