2,3-Ethylene-bridged dihomooxacalix[4]arenes: synthesis, X-ray crystal structures and highly selective binding properties with anions
An, Lin; Wang, Jia-wei; Wang, Chan; Zhou, Shan-shan; Sun, Jing; Yan, Chao-Guo; New Journal of Chemistry 42 (2018) 10689–; doi:10.1039/C8NJ01284A

data_7057407
_publ_section_title
;
 2,3-Ethylene-bridged dihomooxacalix[4]arenes: synthesis, X-ray crystal
 structures and highly selective binding properties with anions
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10689
_journal_paper_doi               10.1039/C8NJ01284A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C49 H63 Br O5'
_chemical_formula_sum            'C49 H63 Br O5'
_chemical_formula_weight         811.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1ktxbm
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-18 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.401(7)
_cell_angle_beta                 89.620(9)
_cell_angle_gamma                82.038(9)
_cell_formula_units_Z            2
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_cell_measurement_reflns_used    3830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.23
_cell_volume                     2251.7(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2251
_diffrn_reflns_av_unetI/netI     0.3584
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
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_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.821
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.736
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.3615
_refine_ls_R_factor_gt           0.1281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+1.8911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.3037
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_reflns_number_gt                2532
_reflns_number_total             7763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01284a2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7057406--7057408.cif.'
_cod_database_code               7057407
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.750
_shelx_res_checksum              48608