La@C72 having a non-IPR carbon cage.
Wakahara, Takatsugu; Nikawa, Hidefumi; Kikuchi, Takashi; Nakahodo, Tsukasa; Rahman, G M Aminur; Tsuchiya, Takahiro; Maeda, Yutaka; Akasaka, Takeshi; Yoza, Kenji; Horn, Ernst; Yamamoto, Kazunori; Mizorogi, Naomi; Slanina, Zdenek; Nagase, Shigeru; Journal of the American Chemical Society 128 (2006) 14228–14229; doi:10.1021/ja064751y

data_4101401
_publ_section_title
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 La@C72 having a non-IPR carbon cage.
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_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14228
_journal_page_last               14229
_journal_paper_doi               10.1021/ja064751y
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C79 H3 Cl2 La S2'
_chemical_formula_weight         1225.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.8360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5538(8)
_cell_length_b                   14.2455(9)
_cell_length_c                   21.3350(13)
_cell_measurement_reflns_used    8340
_cell_measurement_temperature    90
_cell_measurement_theta_max      57.05
_cell_measurement_theta_min      4.88
_cell_volume                     3982.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23922
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.8303
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.392
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         9193
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0789
_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^)+(0.0118P)^2^+30.8081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                8222
_reflns_number_total             9193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064751ysi20060705_035115.cif
_cod_data_source_block           nika01s-183
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4101401