Solvatomorphs of 25,26,27,28-tetrahydroxycalix[4]arene and 5,11,17,23-tetramino-25,26,27,28-tetrabutoxycalix[4]arene: quenching photoluminescence through switching the guest
Martins, Felipe Terra; Maia, Lauro June Queiroz; da Silva Neto, Leonardo; da Silva, Cleiton Moreira; Sarotti, Ariel M.; de Fátima, Ângelo; CrystEngComm 19 (2017) 1792–; doi:10.1039/C6CE02649D

data_7227742
_publ_section_title
;
 Solvatomorphs of 25,26,27,28-tetrahydroxycalix[4]arene and
 5,11,17,23-tetramino-25,26,27,28-tetrabutoxycalix[4]arene: quenching
 photoluminescence through switching the guest
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1792
_journal_paper_doi               10.1039/C6CE02649D
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C32 H36 O6 S2'
_chemical_formula_weight         580.73
_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
_audit_update_record
;
2016-10-25 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                114.488(9)
_cell_angle_beta                 93.801(9)
_cell_angle_gamma                116.859(9)
_cell_formula_units_Z            6
_cell_length_a                   17.286(3)
_cell_length_b                   18.154(3)
_cell_length_c                   18.412(3)
_cell_measurement_reflns_used    39564
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.037
_cell_measurement_theta_min      1.390
_cell_volume                     4456.2(15)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.1481
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39564
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         1.390
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         15426
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.2972
_refine_ls_R_factor_gt           0.1415
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3582
_refine_ls_wR_factor_ref         0.4586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4904
_reflns_number_total             15426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02649d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7227740--7227743.cif.'
_cod_original_cell_volume        4456.4(14)
_cod_database_code               7227742
_shelxl_version_number           2014-3
_shelx_res_checksum              49719