“Clickable” thiacalix[4]arene derivatives bearing polymerizable 1,3-butadiyne fragments: synthesis and incorporation into polydiacetylene vesicles.
Burilov, Vladimir; Valiyakhmetova, Alsu; Mironova, Diana; Safiullin, Roman; Kadirov, Marsil; Ivshin, Kamil; Kataeva, Olga; Solovieva, Svetlana; Antipin, Igor S.; RSC Adv.  (2016) –; doi:10.1039/C6RA07555J

data_7225086
_publ_section_title
;
 &#x201C;Clickable&#x201D; thiacalix[4]arene derivatives bearing
 polymerizable 1,3-butadiyne fragments: synthesis and incorporation into
 polydiacetylene vesicles.
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA07555J
_journal_year                    2016
_chemical_formula_moiety         'C62 H60 O4 S4, C H Cl3'
_chemical_formula_sum            'C63 H61 Cl3 O4 S4'
_chemical_formula_weight         1116.70
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-21 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                86.148(3)
_cell_angle_beta                 81.088(3)
_cell_angle_gamma                80.140(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3272(11)
_cell_length_b                   12.9232(11)
_cell_length_c                   19.3080(16)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.24
_cell_volume                     2991.3(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker AXS Kappa Apex Duo'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74874
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.234
_diffrn_reflns_theta_min         1.601
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.340
_exptl_transmission_factor_max   0.6039
_exptl_transmission_factor_min   0.5487
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         16172
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1802P)^2^+4.7011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11598
_reflns_number_total             16172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra07555j2.cif
_cod_data_source_block           ant239
_cod_database_code               7225086
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.894
_shelx_res_checksum              97181