Unusual H-bonding in novel cyano-cluster polymeric hydrates [(H){Ln(H2O)4}{Re6S8(CN)6}]*2H2O (Ln = Yb, Lu).
Tarasenko, Maria S; Golenkov, Eugeny O; Naumov, Nikolay G; Moroz, Nikolay K; Fedorov, Vladimir E; Chemical communications (Cambridge, England) 34 (2009) 2655–2657; doi:10.1039/b820722d

data_7104396
_publ_section_title
;
 Unusual H-bonding in novel cyano-cluster polymeric hydrates
 [(H){Ln(H2O)4}{Re6S8(CN)6}]*2H2O (Ln = Yb, Lu).
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2655
_journal_page_last               2657
_journal_paper_doi               10.1039/b820722d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C6 H13 Lu N6 O6 Re6 S8'
_chemical_formula_weight         1813.87
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.784(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2069(16)
_cell_length_b                   12.5260(16)
_cell_length_c                   12.4548(12)
_cell_measurement_reflns_used    3314
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.31
_cell_volume                     2679.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f 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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8143
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.294
_exptl_absorpt_correction_T_max  0.3675
_exptl_absorpt_correction_T_min  0.1886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.697
_refine_diff_density_min         -4.562
_refine_diff_density_rms         0.667
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1183.3381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                2908
_reflns_number_total             3145
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b820722d.txt
_cod_data_source_block           tm24_2_fin
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7104396