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_4324392
_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         'C23 H13 N6 O4 Re'
_chemical_formula_sum            'C23 H13 N6 O4 Re'
_chemical_formula_weight         623.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-03-31T15:34:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.615(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6886(5)
_cell_length_b                   10.7874(3)
_cell_length_c                   20.4181(18)
_cell_measurement_reflns_used    8663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.7883
_cell_measurement_theta_min      3.5388
_cell_volume                     2123.8(2)
_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 0.986
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby, ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.052016075
_diffrn_orient_matrix_UB_12      0.0164630602
_diffrn_orient_matrix_UB_13      0.0253119482
_diffrn_orient_matrix_UB_21      -0.0517036949
_diffrn_orient_matrix_UB_22      0.020930192
_diffrn_orient_matrix_UB_23      0.019648478
_diffrn_orient_matrix_UB_31      -0.0037818913
_diffrn_orient_matrix_UB_32      -0.0599595193
_diffrn_orient_matrix_UB_33      0.0137615481
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29861
_diffrn_reflns_theta_full        34
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    5.767
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.443
_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    1.95
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0128P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                5444
_reflns_number_total             8768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic1015516_si_002_4.cif
_cod_data_source_block           mxm16
_cod_original_sg_symbol_Hall     -p_2yn
_cod_database_code               4324392