Structure and polymorphism of the 10.10.10 Simmons and Park cryptand
Batsanov, Andrei S.; Blake, Alexander J.; Hext, Nicholas M.; Mascal, Mark; Chemical Communications  (2001) 127–; doi:10.1039/b008044f

data_7115100
_publ_section_title
;
 Structure and polymorphism of the 10.10.10 Simmons and Park cryptand
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              127
_journal_paper_doi               10.1039/b008044f
_journal_year                    2001
_chemical_formula_moiety         'C30 H60 N2'
_chemical_formula_sum            'C30 H60 N2'
_chemical_formula_weight         448.80
_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                63.78(1)
_cell_angle_beta                 74.73(1)
_cell_angle_gamma                70.54(1)
_cell_formula_units_Z            2
_cell_length_a                   10.209(1)
_cell_length_b                   12.334(1)
_cell_length_c                   13.904(1)
_cell_measurement_reflns_used    333
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      10.2
_cell_volume                     1466.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8612
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.14
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.33
_refine_ls_restrained_S_obs      1.19
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+1.1789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.163
_refine_ls_wR_factor_obs         0.116
_reflns_number_observed          3394
_reflns_number_total             5128
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b008044f.txt
_cod_data_source_block           BETA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1466.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115100