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_4123000
_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         'C24 H72 Ni9 P8 Te6'
_chemical_formula_sum            'C24 H72 Ni9 P8 Te6'
_chemical_formula_weight         1902.61
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.3709(5)
_cell_length_b                   17.3709(5)
_cell_length_c                   14.9270(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3900.75(19)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR-2 CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.113
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14249
_diffrn_reflns_theta_full        28.482
_diffrn_reflns_theta_max         32.366
_diffrn_reflns_theta_min         3.033
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.744
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal platelet'
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.360
_refine_diff_density_max         1.82
_refine_diff_density_min         -2.93
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.8766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.0005035
_refine_ls_shift/su_mean         0.0000358
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1183
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1183
_reflns_limit_h_max              12
_reflns_limit_h_min              -25
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2371
_reflns_number_total             2921
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.15
_oxford_diffrn_Wilson_scale      31.71
_oxford_refine_ls_r_factor_ref   0.0639
_oxford_refine_ls_scale          0.18031(13)
_oxford_reflns_number_all        2915
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            Ni9Te6(PMe3)8.cif
_cod_data_source_block           Ni9Te8P6C24H72
_cod_original_cell_volume        3900.74(19)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_database_code               4123000
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) H   (  63,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) H   (  73,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) H   (  83,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;