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_7227743
_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            'C46 H70 N4 O7 S'
_chemical_formula_weight         823.12
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 102.025(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.845(9)
_cell_length_b                   10.2532(12)
_cell_length_c                   19.755(4)
_cell_measurement_reflns_used    34920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.444
_cell_measurement_theta_min      1.741
_cell_volume                     9478(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34920
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.444
_diffrn_reflns_theta_min         1.741
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.907
_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    1.154
_exptl_crystal_description       plate
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 2187 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         15095
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1315P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2472
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.782
_reflns_Friedel_fraction_max     0.747
_reflns_number_gt                6709
_reflns_number_total             15095
_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        9479(3)
_cod_database_code               7227743
_shelxl_version_number           2014-3
_shelx_res_checksum              94391