A 1 : 1 intercluster compound consisting of +6 and −6 charged RhIII4ZnII4 octanuclear cations and anions with aminothiolate ligands
Yoshinari, Nobuto; Yamashita, Ukyo; Konno, Takumi; CrystEngComm 15 (2013) 10016–; doi:10.1039/c3ce41800f

data_7211481
_publ_section_title
;
 A 1&#x2009;:&#x2009;1 intercluster compound consisting of +6 and
 &#x2212;6 charged RhIII4ZnII4 octanuclear cations and anions with
 aminothiolate ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10016
_journal_paper_doi               10.1039/c3ce41800f
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_analytical     'C60 H284 N24 O90 Rh8 S24 Zn8'
_chemical_formula_moiety         'C60 H132 N24 O90 Rh8 S24 Zn8'
_chemical_formula_sum            'C60 H132 N24 O90 Rh8 S24 Zn8'
_chemical_formula_weight         4745.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6018(3)
_cell_length_b                   26.1777(5)
_cell_length_c                   28.6623(5)
_cell_measurement_reflns_used    101081
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     17708.7(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            171339
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    ENTER TEXT OF LETTER
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9456
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1965
_refine_ls_number_reflns         40349
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                31474
_reflns_number_total             40349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41800f.txt
_cod_data_source_block           3'
_cod_database_code               7211481