Ligand-Induced Structural, Photophysical, and Electrochemical Variations in Tricarbonyl Rhenium(I) Tetrazolato Complexes
Wright, Phillip J.; Affleck, Mark G.; Muzzioli, Sara; Skelton, Brian W.; Raiteri, Paolo; Silvester, Debbie S.; Stagni, Stefano; Massi, Massimiliano; Organometallics 32 (2013) 3728–; doi:10.1021/om400356n

data_4081031
_publ_section_title
;
 Ligand-Induced Structural, Photophysical, and Electrochemical Variations
 in Tricarbonyl Rhenium(I) Tetrazolato Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3728
_journal_paper_doi               10.1021/om400356n
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C27 H15 N12 O6 Re2, C6 H16 N, 2(H2 O)'
_chemical_formula_sum            'C33 H35 N13 O8 Re2'
_chemical_formula_weight         1114.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-06T09:12:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.931(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5571(5)
_cell_length_b                   12.1245(2)
_cell_length_c                   16.5533(4)
_cell_measurement_reflns_used    16115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.6344
_cell_measurement_theta_min      3.4334
_cell_volume                     3967.36(16)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0312140938
_diffrn_orient_matrix_UB_12      0.021689568
_diffrn_orient_matrix_UB_13      0.0247706944
_diffrn_orient_matrix_UB_21      -0.015037492
_diffrn_orient_matrix_UB_22      0.0530439445
_diffrn_orient_matrix_UB_23      -0.0014112313
_diffrn_orient_matrix_UB_31      -0.0095709173
_diffrn_orient_matrix_UB_32      -0.012420281
_diffrn_orient_matrix_UB_33      0.0371608117
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41968
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    6.162
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.292
_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    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.567
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.042
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                4890
_reflns_number_total             5755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om400356n_si_002.cif
_cod_data_source_block           mxm48
_cod_original_cell_volume        3967.36(15)
_cod_database_code               4081031