Mixing Li and Cs in the reduction of corannulene for the assembly of a cesium-capped sandwich with a hexanuclear heterometallic core.
Spisak, Sarah N.; Wei, Zheng; Petrukhina, Marina A.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5625–5630; doi:10.1039/c6dt04521a

data_7041892
_publ_section_title
;
 Mixing Li and Cs in the reduction of corannulene for the assembly of a
 cesium-capped sandwich with a hexanuclear heterometallic core.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5625
_journal_page_last               5630
_journal_paper_doi               10.1039/c6dt04521a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C70 H90 Cs5 Li3 O12'
_chemical_formula_sum            'C70 H90 Cs5 Li3 O12'
_chemical_formula_weight         1808.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-09 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                85.201(2)
_cell_angle_beta                 82.849(2)
_cell_angle_gamma                85.634(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9515(7)
_cell_length_b                   15.5550(12)
_cell_length_c                   23.2268(17)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.88
_cell_volume                     3547.1(5)
_computing_cell_refinement       'SAINT V.8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 v.2016.1-0 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V.8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX2 v.2016.1-0 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi 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  0.0501
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_min         2.841
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_correction_T_min  0.7160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for 
absorption correction. Krause, L., 
Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       rod
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.994
_refine_diff_density_min         -2.830
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         14578
_refine_ls_number_restraints     1451
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+37.8363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10270
_reflns_number_total             14578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04521a2.cif
_cod_data_source_block           Complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041892.cif.
;
_cod_database_code               7041892
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.549
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              54457
_shelx_fab_checksum              5429