A persistent C‒H‥C(π) T-stacked cation
Abernethy, Colin D.; Macdonald, Charles L. B.; Cowley, Alan H.; Clyburne, Jason A. C.; Chemical Communications  (2001) 61–; doi:10.1039/b005450j

data_7111057
_publ_section_title
;
 A persistent C--H&#x2025;C(\p) T-stacked cation
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              61
_journal_paper_doi               10.1039/b005450j
_journal_year                    2001
_chemical_compound_source        selfmade
_chemical_formula_analytical     '[C57 H65 Cl2 N4 Yb]'
_chemical_formula_moiety         '[C47 H55 N4][C10 H10 Cl2 Yb]'
_chemical_formula_structural     '[C47 H55 N4][C10 H10 Cl2 Yb]'
_chemical_formula_sum            'C28.5 H32.5 Cl N2 Yb0.5'
_chemical_formula_weight         525.04
_chemical_melting_point          159.0(10)
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.785(4)
_cell_length_b                   19.727(6)
_cell_length_c                   15.847(3)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      n/a
_cell_measurement_theta_min      n/a
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_computing_data_collection       'Collect software, Nonius B.V. 1998'
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_computing_molecular_graphics    'SHELXTL-Plus, XP, Siemens, 1994'
_computing_publication_material  'SHELXTL-Plus, XCIF, Siemens, 1994'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Nonius KAPPA-CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_min         2.93
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       parallelepiped
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_exptl_crystal_size_max          0.3
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_refine_ls_restrained_S_obs      1.237
_refine_ls_R_factor_all          0.1014
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.0664
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_cod_data_source_file            b005450jsup1.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '158-160' was changed to '159.0(10)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5247.3(22)
_cod_original_sg_symbol_H-M      Pnna
_cod_original_formula_sum        'C28.50 H32.50 Cl N2 Yb0.50'
_cod_database_code               7111057