An uncommon highly oxidized multiple bonded Re28+ species
Gina M. Chiarella; F. Albert Cotton; Carlos A. Murillo; Chem.Commun. 47 (2011) 8940–; doi:10.1039/c1cc13193a

data_7106730
_publ_section_title
;
 An uncommon highly oxidized multiple bonded Re28+ species
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_journal_name_full               Chem.Commun.
_journal_page_first              8940
_journal_paper_doi               10.1039/c1cc13193a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C44 H74 F6 N18 O10 Re4 S2, 2(C F3 O3 S), 4(C H2 Cl2)'
_chemical_formula_sum            'C50 H82 Cl8 F12 N18 O16 Re4 S4'
_chemical_formula_weight         2575.98
_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_method           SHELXL-97
_cell_angle_alpha                80.220(11)
_cell_angle_beta                 86.058(11)
_cell_angle_gamma                75.259(10)
_cell_formula_units_Z            2
_cell_length_a                   13.399(8)
_cell_length_b                   15.484(10)
_cell_length_c                   20.484(12)
_cell_measurement_reflns_used    7392
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.47
_cell_volume                     4049(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SMART (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26659
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.425
_exptl_absorpt_correction_T_max  0.3598
_exptl_absorpt_correction_T_min  0.3196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         14159
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+16.1840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                11199
_reflns_number_total             14159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13193a.txt
_cod_data_source_block           Re4_(hpp)6_(O)2_(OH)2_Trif4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106730