Anomalous Compression of D5(450)-C100 by Encapsulating La2C2 Cluster instead of La2.
Cai, Wenting; Bao, Lipiao; Zhao, Shasha; Xie, Yunpeng; Akasaka, Takeshi; Lu, Xing; Journal of the American Chemical Society 137 (2015) 10292–10296; doi:10.1021/jacs.5b05668

data_4124257
_publ_section_title
;
 Anomalous Compression of D5(450)-C100 by Encapsulating La2C2 Cluster
 instead of La2.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10292
_journal_page_last               10296
_journal_paper_doi               10.1021/jacs.5b05668
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C100, 3(CS2), C2, 2(La)'
_chemical_formula_sum            'C105 H0 La2 N0 Ni0 S6'
_chemical_formula_weight         1731.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.460(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3310(19)
_cell_length_b                   23.721(4)
_cell_length_c                   18.341(3)
_cell_measurement_temperature    183(2)
_cell_volume                     5348.6(15)
_computing_cell_refinement       SAINT(Bruker,2013)
_computing_data_collection       APEX2(Bruker,2013)
_computing_data_reduction        APEX2(Bruker,2013)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60632
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         4.354
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.653
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2158
_refine_ls_number_reflns         14905
_refine_ls_number_restraints     4983
_refine_ls_restrained_S_all      1.801
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1246
_refine_ls_shift/su_max          0.007
_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          0.3973
_refine_ls_wR_factor_ref         0.4384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8220
_reflns_number_total             14905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b05668_si_001.cif
_cod_data_source_block           cw004a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124257.cif.
;
_cod_original_cell_volume        5348.5(14)
_cod_database_code               4124257
_shelxl_version_number           2013-2
_shelx_res_checksum              27846
_shelx_hkl_checksum              71796