Single Crystals of Rb4C60: Synthesis and Structure Determination
Stefan Hoffmann; Deepa Kasinathan; Thomas F. Fässler; Inorganic Chemistry 49 (2010) 2577–2579; doi:10.1021/ic902168u

data_4315150
_publ_contact_author             'Thomas F. Faessler'
_publ_contact_author_email       thomas.faessler@lrz.tum.de
_publ_contact_author_fax         '++49-89 28913186'
_publ_contact_author_phone       '++49-89 28913131'
_publ_section_title
;
 Single Crystals of Rb4C60: Synthesis and Structure Determination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2577
_journal_page_last               2579
_journal_paper_doi               10.1021/ic902168u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C120 Rb8'
_chemical_formula_weight         2124.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-10-01T11:34:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.9783(17)
_cell_length_b                   11.9783(17)
_cell_length_c                   11.035(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1583.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
scan:
    Number of images: 180
         Image width: 1.0000
            Exp time: 30.0000 min
       Rotation axis: Phi

;
_diffrn_measurement_device       'STOE IPDS 1'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4073
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.4
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    6.201
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED 1.22'
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                321
_reflns_number_total             428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902168u_si_002.cif
_cod_data_source_block           i4mmm
_cod_database_code               4315150