Highly efficient construction of large molecular cavity using 1,3-alternate tetraoxacalix[2]arene[2]triazine as a platform.
Hou, Bao-Yong; Zheng, Qi-Yu; Wang, De-Xian; Huang, Zhi-Tang; Wang, Mei-Xiang; Chemical communications (Cambridge, England)  (2008) 3864–3866; doi:10.1039/b805293j

data_7103300
_publ_section_title
;
 Highly efficient construction of large molecular cavity using
 1,3-alternate tetraoxacalix[2]arene[2]triazine as a platform.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3864
_journal_page_last               3866
_journal_paper_doi               10.1039/b805293j
_journal_year                    2008
_chemical_formula_moiety         'C76 H60 N16 O16'
_chemical_formula_sum            'C76 H60 N16 O16'
_chemical_formula_weight         1452.51
_chemical_melting_point_gt       573.15
_chemical_name_common            bistetraoxacalix(2)arene(2)trizine
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                101.255(5)
_cell_angle_beta                 98.513(5)
_cell_angle_gamma                96.039(5)
_cell_formula_units_Z            2
_cell_length_a                   14.117(5)
_cell_length_b                   15.736(5)
_cell_length_c                   20.905(5)
_cell_measurement_temperature    296(2)
_cell_volume                     4461(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17233
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscor
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         17233
_refine_ls_number_restraints     448
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2495
_reflns_number_gt                7760
_reflns_number_total             17233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805293j.txt
_cod_data_source_block           hby0801
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>300C' was changed to
'573.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7103300