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_4123001
_publ_section_title
;
 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         'C60, C24 H72 Ni9 P6 Te6'
_chemical_formula_sum            'C84 H72 Ni9 P8 Te6'
_chemical_formula_weight         2622.99
_chemical_name_common
;
Nickel Telurium Trimethylphosphine C60 complex
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.75719(28)
_cell_length_b                   14.75719(28)
_cell_length_c                   31.85430(89)
_cell_measurement_temperature    295
_cell_volume                     6007.7(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     0.69991
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       XR368_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        32
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        6001
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 11 coeffecients plus two pseudo-Voigt bumps
;
_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        0.0179
_pd_proc_ls_prof_wR_expected     0.0091
_pd_proc_ls_prof_wR_factor       0.0232
_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   2.544
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     78
_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(PMe3)8_C60.cif
_cod_data_source_block           Ni9Te6(PMe3)8_C60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Trigonal' changed to 'trigonal'
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 

2021-04-11
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        6007.67(28)
_cod_database_code               4123001