A tetrasulfate-resorcin[6]arene cavitand as the host for organic ammonium guests
Gaeta, Carmine; Della Sala, Paolo; Talotta, Carmen; De Rosa, Margherita; Soriente, Annunziata; Brancatelli, Giovanna; Geremia, Silvano; Neri, Placido; Organic Chemistry Frontiers 3 (2016) 1276–; doi:10.1039/C6QO00336B

data_1553496
_publ_section_title
;
 A tetrasulfate-resorcin[6]arene cavitand as the host for organic ammonium
 guests
;
_journal_issue                   10
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1276
_journal_paper_doi               10.1039/C6QO00336B
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C62 H61 N7 O20 S4'
_chemical_formula_weight         1352.41
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1lvhtr
_audit_creation_date             2016-06-12T21:19:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-06-13 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.909(4)
_cell_length_b                   20.264(2)
_cell_length_c                   22.762(2)
_cell_measurement_reflns_used    14767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      5.021
_cell_measurement_wavelength     0.7
_cell_volume                     6414(2)
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_number            15240
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         5.021
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.4354
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.88
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+53.8238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2779
_refine_ls_wR_factor_ref         0.2805
_reflns_Friedel_coverage         0
_reflns_number_gt                14767
_reflns_number_total             15240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qo00336b2.cif
_cod_data_source_block           try1-coo
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1553496
_exptl_absorpt_correction_t_ave  0.8848
_exptl_absorpt_rmerge_before     0.1867
_exptl_absorpt_rmerge_after      0.1608
_shelx_res_checksum              64128
_shelx_hkl_checksum              72992