Isolation and Crystallographic Characterization of La2C2@Cs(574)-C102 and La2C2@C2(816)-C104: Evidence for the Top-Down Formation Mechanism of Fullerenes.
Cai, Wenting; Li, Fang-Fang; Bao, Lipiao; Xie, Yunpeng; Lu, Xing; Journal of the American Chemical Society 138 (2016) 6670–6675; doi:10.1021/jacs.6b03934

data_4130478
_publ_section_title
;
 Isolation and Crystallographic Characterization of La2C2@Cs(574)-C102 and
 La2C2@C2(816)-C104: Evidence for the Top-Down Formation Mechanism of
 Fullerenes.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6670
_journal_page_last               6675
_journal_paper_doi               10.1021/jacs.6b03934
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C109 H0 La2 N0 Ni0 S6'
_chemical_formula_weight         1779.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2162(9)
_cell_length_b                   18.0709(7)
_cell_length_c                   12.7350(5)
_cell_measurement_temperature    183(2)
_cell_volume                     5572.9(4)
_computing_cell_refinement       SAINT(Bruker,2013)
_computing_data_collection       APEX2(Bruker,2013)
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_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            95197
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         2.889
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7146
_refine_ls_number_restraints     1269
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5224
_reflns_number_total             7146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b03934_si_003.cif
_cod_data_source_block           666
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4130478
_shelxl_version_number           2013-2
_shelx_res_checksum              99541
_shelx_hkl_checksum              35444