Oxacalix[2]arene[2]triazine based ion-pair transporters.
Wang, Xu-Dong; Li, Sen; Ao, Yu-Fei; Wang, Qi-Qiang; Huang, Zhi-Tang; Wang, De-Xian; Organic & biomolecular chemistry 14 (2016) 330–334; doi:10.1039/c5ob02291f

data_7154810
_publ_section_title
;
 Oxacalix[2]arene[2]triazine based ion-pair transporters.
;
_journal_issue                   1
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              330
_journal_page_last               334
_journal_paper_doi               10.1039/c5ob02291f
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety
'2(C24 H18 N6 O12), 2(C8 H20 N), C H Cl3, 2(Br) '
_chemical_formula_sum            'C65 H77 Br2 Cl3 N14 O24'
_chemical_formula_weight         1704.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1k2rky
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-22 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.043(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.688(6)
_cell_length_b                   17.152(4)
_cell_length_c                   22.729(5)
_cell_measurement_reflns_used    24205
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.55
_cell_volume                     7660(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.8547
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.073
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         13444
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.886
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_gt           0.1495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3675
_refine_ls_wR_factor_ref         0.3798
_reflns_number_gt                10726
_reflns_number_total             13444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ob02291f2.cif
_cod_data_source_block           mx1823a
_cod_depositor_comments          'Adding full bibliography for 7154810.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7154810