Tuning Binding of Rubidium Ions to Planar and Curved Negatively Charged π Surfaces
Spisak, Sarah N.; Sumner, Natalie J.; Zabula, Alexander V.; Filatov, Alexander S.; Rogachev, Andrey Yu.; Petrukhina, Marina A.; Organometallics 32 (2013) 3773–; doi:10.1021/om4001617

data_4080927
_publ_section_title
;
 Tuning Binding of Rubidium Ions to Planar and Curved Negatively Charged
 \p Surfaces
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3773
_journal_paper_doi               10.1021/om4001617
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C80 H92 O12 Rb2'
_chemical_formula_sum            'C80 H92 O12 Rb2'
_chemical_formula_weight         1416.48
_chemical_name_systematic
; 
 corannulene-(dicyclohexano-18-crown-6-ether)-rubidium) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                77.048(2)
_cell_angle_beta                 77.340(2)
_cell_angle_gamma                71.372(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9571(17)
_cell_length_b                   16.261(2)
_cell_length_c                   17.386(2)
_cell_measurement_reflns_used    6576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1070
_cell_measurement_theta_min      2.4354
_cell_volume                     3339.5(7)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.8376
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         14844
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0543P)^2^+0.6959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                11228
_reflns_number_total             14844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om4001617_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3339.5(8)
_cod_original_sg_symbol_Hall     '-P 1        '
_cod_original_sg_symbol_H-M      'P -1        '
_cod_database_code               4080927