Electronic communication in phosphine substituted bridged dirhenium complexes - clarifying ambiguities raised by the redox non-innocence of the C4H2- and C4-bridges.
Li, Yan; Blacque, Olivier; Fox, Thomas; Luber, Sandra; Polit, Walther; Winter, Rainer F.; Venkatesan, Koushik; Berke, Heinz; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5783–5799; doi:10.1039/c5dt04768d

data_7038690
_publ_section_title
;
 Electronic communication in phosphine substituted bridged dirhenium
 complexes - clarifying ambiguities raised by the redox non-innocence of
 the C4H2- and C4-bridges.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5783
_journal_page_last               5799
_journal_paper_doi               10.1039/c5dt04768d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C19 H48 P4 Re Si, F6 P'
_chemical_formula_sum            'C19 H48 F6 P5 Re Si'
_chemical_formula_weight         759.72
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-05 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.4556(3)
_cell_length_b                   19.8765(2)
_cell_length_c                   33.6182(5)
_cell_measurement_reflns_used    28143
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.8792
_cell_measurement_theta_min      2.2961
_cell_volume                     13000.5(3)
_computing_cell_refinement
;
CrysAlisPro, version 1.171.33.55
;
_computing_data_collection
;
CrysAlisPro, version 1.171.33.55 (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlisPro, version 1.171.33.55
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and/or <i>Mercury</i> (Macrae et
al.,
2006)
;
_computing_publication_material
; 
<i>WinGX</i> (Farrugia, 1999), <i>PLATON for Windows</i> (Spek, 2003) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  ' SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    ' SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
; Oxford Diffraction (2007). Oxford Diffraction Ltd., 
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67596
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
R.C. Clark and J.S. Reid, Acta Cryst. 1995, A51, 887-897
implemented in the CrysAlis Software system, Oxford Diffraction Ltd.,
Version 1.171.32.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6080
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.772
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
'Flack (1983). Acta Cryst. A39, 876-881. 11080 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         24378
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                18180
_reflns_number_total             24378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04768d2.cif
_cod_data_source_block           2_ccdc859304
_cod_depositor_comments
'Adding full bibliography for 7038690--7038695.cif.'
_cod_database_code               7038690
_publcif_datablock.id            {17f02b9b-62b3-4a09-8b5a-0bdb448b5f25}