Rhenium oxohalides: synthesis and crystal structures of ReO3Cl(THF)2, ReOCl4(THF), Re2O3Cl6(THF)2, and Re2O3Cl6(H2O)2.
Noh, Wontae; Girolami, Gregory S.; Dalton transactions (Cambridge, England : 2003)  (2007) 674–679; doi:10.1039/b616495a

data_7005086
_publ_section_title
;
 Rhenium oxohalides: synthesis and crystal structures of ReO3Cl(THF)2,
 ReOCl4(THF), Re2O3Cl6(THF)2, and Re2O3Cl6(H2O)2.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              674
_journal_page_last               679
_journal_paper_doi               10.1039/b616495a
_journal_year                    2007
_chemical_formula_sum            'C16 H36 Cl6 O9 Re2'
_chemical_formula_weight         957.55
_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_method           SHELXL-97
_cell_angle_alpha                66.006(8)
_cell_angle_beta                 67.762(8)
_cell_angle_gamma                67.683(8)
_cell_formula_units_Z            1
_cell_length_a                   8.528(5)
_cell_length_b                   10.051(5)
_cell_length_c                   10.707(6)
_cell_measurement_temperature    193(2)
_cell_volume                     747.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1201
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7745
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.660
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                2184
_reflns_number_total             2741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616495a.txt
_cod_data_source_block           f57xell
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005086