Synthesis, Photophysical and Electrochemical Investigation of Dinuclear Tetrazolato-Bridged Rhenium Complexes
Wright, Phillip J.; Muzzioli, Sara; Werrett, Melissa V.; Raiteri, Paolo; Skelton, Brian W.; Silvester, Debbie S.; Stagni, Stefano; Massi, Massimiliano; Organometallics 31 (2012) 7566–; doi:10.1021/om300870a

data_4079594
_publ_section_title
;
 Synthesis, Photophysical and Electrochemical Investigation of Dinuclear
 Tetrazolato-Bridged Rhenium Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7566
_journal_paper_doi               10.1021/om300870a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C38 H20 N9 O6  Re2, C3 H6 O, F6 P'
_chemical_formula_sum            'C41 H26 F6 N9 O7 P Re2'
_chemical_formula_weight         1274.08
_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             2011-08-02T11:25:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.170(5)
_cell_angle_beta                 92.134(5)
_cell_angle_gamma                99.976(5)
_cell_formula_units_Z            2
_cell_length_a                   11.276(5)
_cell_length_b                   13.079(5)
_cell_length_c                   14.516(5)
_cell_measurement_reflns_used    21009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.6133
_cell_measurement_theta_min      3.5991
_cell_volume                     2104.8(14)
_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      -0.0202839582
_diffrn_orient_matrix_UB_12      0.031373125
_diffrn_orient_matrix_UB_13      0.0343107178
_diffrn_orient_matrix_UB_21      -0.0335840589
_diffrn_orient_matrix_UB_22      -0.0448980301
_diffrn_orient_matrix_UB_23      0.0182528909
_diffrn_orient_matrix_UB_31      0.0501973058
_diffrn_orient_matrix_UB_32      -0.0046899478
_diffrn_orient_matrix_UB_33      0.0292672744
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51348
_diffrn_reflns_theta_full        33
_diffrn_reflns_theta_max         33
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    5.873
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.088
_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    2.01
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.02
_refine_diff_density_min         -3.252
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         15841
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0615P)^2^+3.1063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                11262
_reflns_number_total             15841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300870a_si_003.cif
_cod_data_source_block           mxm34
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4079594