Ferromagnetic Ordering in Superatomic Solids.
Lee, Chul-Ho; Liu, Lian; Bejger, Christopher; Turkiewicz, Ari; Goko, Tatsuo; Arguello, Carlos J.; Frandsen, Benjamin A.; Cheung, Sky C.; Medina, Teresa; Munsie, Timothy J. S.; D'Ortenzio, Robert; Luke, Graeme M.; Besara, Tiglet; Lalancette, Roger A.; Siegrist, Theo; Stephens, Peter W.; Crowther, Andrew C.; Brus, Louis E.; Matsuo, Yutaka; Nakamura, Eiichi; Uemura, Yasutomo J.; Kim, Philip; Nuckolls, Colin; Steigerwald, Michael L.; Roy, Xavier; Journal of the American Chemical Society  (2014) 141120142959006–; doi:10.1021/ja5098622

data_4122999
_publ_section_title
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 Ferromagnetic Ordering in Superatomic Solids.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141120142959006
_journal_paper_doi               10.1021/ja5098622
_journal_year                    2014
_chemical_formula_moiety         'C70, C48 H120 Ni9 P8 Te6'
_chemical_formula_sum            'C118 H120 Ni9 P8 Te6'
_chemical_formula_weight         3079.86
_chemical_name_common
;
Nickel Telurium Triethylphosphine C70 complex
;
_space_group_crystal_system      cubic
_space_group_IT_number           202
_space_group_name_H-M_alt        'F m -3'
_symmetry_Int_Tables_number      202
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9265(25)
_cell_length_b                   21.9265(25)
_cell_length_c                   21.9265(25)
_cell_measurement_temperature    295
_cell_volume                     10542(2)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       Spec
_computing_data_reduction        asap
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    'TOPAS Academic'
_diffrn_ambient_temperature      295
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.69962
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       XR305_profile
_pd_char_colour                  black
_pd_instr_location
; 
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        30
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        5601
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 11 coeffecients plus one pseudo-Voigt bump
;
_pd_proc_ls_pref_orient_corr
; 
none 
;
_pd_proc_ls_profile_function
;
TOPAS Simple_Axial_Model function with Rp=9999,Rs=300
Peaks pseudo-Voigt shape, with refined anisotropic strain broadening
per Stephens, P. W., J. Appl. Cryst. (1999). 32, 281-289.
;
_pd_proc_ls_prof_R_factor        0.0198
_pd_proc_ls_prof_wR_expected     0.0212
_pd_proc_ls_prof_wR_factor       0.0255
_pd_spec_mounting
;
Sealed glass capillary of 1 mm nom diameter
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              8
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   1.205
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.0090
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            Ni9Te6(PEt3)8_C70.cif
_cod_data_source_block           Ni9Te6(PEt3)8_C70
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Cubic' changed to 'cubic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        10541.6(35)
_cod_database_code               4122999