Molecular CHEVREL-like Clusters [(RhPPh3)6(μ3-Se)8] and [Pd6(μ3-Te)8](4.).
Thiele, Günther; You, Zhiliang; Dehnen, Stefanie; Inorganic chemistry 54 (2015) 2491–2493; doi:10.1021/ic502409r

data_4342537
_publ_section_title
;
 Molecular CHEVREL-like Clusters [(RhPPh3)6(\m3-Se)8] and
 [Pd6(\m3-Te)8](4.).
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2491
_journal_page_last               2493
_journal_paper_doi               10.1021/ic502409r
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Pd3 Te4, C10 H40 Li2 N10'
_chemical_formula_sum            'C10 H40 Li2 N10 Pd3 Te4'
_chemical_formula_weight         1144.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.894(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9445(19)
_cell_length_b                   10.319(1)
_cell_length_c                   16.9561(18)
_cell_measurement_temperature    193(2)
_cell_volume                     2865.2(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1631
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30921
_diffrn_reflns_theta_full        25.4439
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    5.872
_exptl_absorpt_correction_T_max  0.5695
_exptl_absorpt_correction_T_min  0.4417
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.6520
_exptl_crystal_description       block
_exptl_crystal_F_000             2070.0139
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.5454
_refine_diff_density_min         -2.0356
_refine_diff_density_rms         0.3183
_refine_ls_d_res_high            0.8271
_refine_ls_d_res_low             10.3311
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9830
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.9828
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -20
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -11
_reflns_number_gt                4566
_reflns_number_total             5281
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic502409r_si_003.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 4342536--4342537.cif.'
_cod_database_code               4342537
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 N7-C4
 1.45 with sigma of 0.02
 N11-C16
 1.6 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 N6(H6a,H6b), N9(H9a,H9b), C15(H15a,H15b), C18(H18a,H18b), N4(H4a,H4b), N5(H5a,
 H5b), N1(H1a,H1b), N12(H12a,H12b), C13(H13a,H13b), C16(H16a,H16b), C22(H22a,
 H22b), C24(H24a,H24b), N2(H2a,H2b), N3(H3a,H3b), C6(H6c,H6d), C1(H1c,H1d),
 C3(H3c,H3d), C4(H4c,H4d), N7(H7a,H7b), N11(H11a,H11b)
;