Inclusion networks of a calix[5]arene-based exoditopic receptor and long-chain alkyldiammonium ions.
Garozzo, Domenico; Gattuso, Giuseppe; Kohnke, Franz H.; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pisagatti, Ilenia; White, Andrew J. P.; Williams, David J.; Organic letters 5 (2003) 4025–4028; doi:10.1021/ol035310b

data_1507366
_publ_section_title
;
 Inclusion networks of a calix[5]arene-based exoditopic receptor and
 long-chain alkyldiammonium ions.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              4025
_journal_page_last               4028
_journal_paper_doi               10.1021/ol035310b
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C166 H242 O10 . 2(C2 H3 N)?'
_chemical_formula_sum            'C170 H248 N2 O10'
_chemical_formula_weight         2479.70
_chemical_melting_point          546.1(10)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                84.963(7)
_cell_angle_beta                 87.541(8)
_cell_angle_gamma                86.321(6)
_cell_formula_units_Z            2
_cell_length_a                   14.4990(7)
_cell_length_b                   22.921(2)
_cell_length_c                   23.901(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      10.97
_cell_volume                     7890.5(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4RA'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24532
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       'platy prisms'
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1789
_refine_ls_number_reflns         19733
_refine_ls_number_restraints     6482
_refine_ls_restrained_S_all      1.443
_refine_ls_restrained_S_obs      1.639
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_obs          0.0800
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+1.8375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2522
_refine_ls_wR_factor_obs         0.2007
_reflns_number_observed          13144
_reflns_number_total             22829
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol035310bsi20030716_114250.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '183(2) K' was changed to
'183(2)' - the value should be numeric and without a unit
designator.

'_chemical_melting_point' value '272-274 C' was changed
to '546.1(10)' - it was converted from degrees Celsius(C) to
Kelvins(K), the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+1.8375P] 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^)+(0.1210P)^2^+1.8375P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507366