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_4079595
_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         'C36 H20 N9 O6 P Re2, 2.5(C H2 Cl2), F6 P'
_chemical_formula_sum            'C38.5 H25 Cl5 F6 N9 O6 P Re2'
_chemical_formula_weight         1404.3
_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             2011-10-20T09:20:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.813(7)
_cell_angle_beta                 63.262(8)
_cell_angle_gamma                75.253(7)
_cell_formula_units_Z            2
_cell_length_a                   13.5106(11)
_cell_length_b                   13.9668(12)
_cell_length_c                   14.3512(10)
_cell_measurement_reflns_used    4347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1393
_cell_measurement_theta_min      3.5752
_cell_volume                     2286.9(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0535178833
_diffrn_orient_matrix_UB_12      0.026728023
_diffrn_orient_matrix_UB_13      0.0260917376
_diffrn_orient_matrix_UB_21      -0.0053278688
_diffrn_orient_matrix_UB_22      -0.0346113929
_diffrn_orient_matrix_UB_23      0.0489451686
_diffrn_orient_matrix_UB_31      0.0253084993
_diffrn_orient_matrix_UB_32      0.0312911016
_diffrn_orient_matrix_UB_33      0.0114907998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.2288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18329
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.608
_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            colourless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.271
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                3905
_reflns_number_total             8496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300870a_si_003.cif
_cod_data_source_block           mxm36
_cod_original_cell_volume        2286.9(3)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_formula_sum        'C38.50 H25 Cl5 F6 N9 O6 P Re2'
_cod_database_code               4079595