A Five-Membered Ru5 Ring in a Hexagonal La14 Cage: The La14Cl20Ru5 Structure
Chong Zheng; Jürgen Köhler; Hansjürgen Mattausch; Constantin Hoch; Arndt Simon; Journal of the American Chemical Society 134 (2012) 5026–5028; doi:10.1021/ja210846d

data_4117700
_publ_section_title
;
 A Five-Membered Ru5 Ring in a Hexagonal La14 Cage: The La14Cl20Ru5
 Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5026
_journal_page_last               5028
_journal_paper_doi               10.1021/ja210846d
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Cl20 La14 Ru5'
_chemical_formula_weight         3159.09
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.99(3)
_cell_angle_beta                 90.14(3)
_cell_angle_gamma                90.43(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0466(16)
_cell_length_b                   12.206(2)
_cell_length_c                   20.981(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     2060.3(7)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7665
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.055
_exptl_absorpt_correction_T_max  0.5738
_exptl_absorpt_correction_T_min  0.4031
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.092
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.250
_refine_diff_density_min         -4.877
_refine_diff_density_rms         0.606
_refine_ls_extinction_coef       0.00042(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+264.1225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                5484
_reflns_number_total             7665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210846d_si_002.cif
_cod_data_source_block           zheng31
_cod_database_code               4117700