Remarkably stable dinuclear, diamagnetic rhenium(VI) salts with the [ReOCl4OReOCl4]2− anion
Hołyńska, Małgorzata; Lis, Tadeusz; Dalton Transactions  (2009) 3840–3846; doi:10.1039/b823327f

data_7001223
_publ_section_title
;
 Remarkably stable dinuclear, diamagnetic rhenium(VI) salts with the
 [ReOCl4OReOCl4]2&#x2212; anion
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3840
_journal_page_last               3846
_journal_paper_doi               10.1039/b823327f
_journal_year                    2009
_chemical_formula_moiety         'C38 H34 P2, Cl8 O3 Re2, 4(C H Cl3)'
_chemical_formula_sum            'C42 H38 Cl20 O3 P2 Re2'
_chemical_formula_weight         1734.06
_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                77.79(4)
_cell_angle_beta                 89.12(4)
_cell_angle_gamma                65.00(4)
_cell_formula_units_Z            1
_cell_length_a                   11.424(4)
_cell_length_b                   11.516(5)
_cell_length_c                   12.632(5)
_cell_measurement_reflns_used    15560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.82
_cell_measurement_theta_min      2.87
_cell_volume                     1466.9(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND 3.0 (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.632
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       \w
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.1343
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18674
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         36.82
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    5.125
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2006)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.38
_refine_diff_density_rms         0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         9318
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                6289
_reflns_number_total             9318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823327f.txt
_cod_data_source_block           kma1hol
_cod_original_cell_volume        1466.9(10)
_cod_database_code               7001223