Binding properties and supramolecular polymerization of a water-soluble resorcin[4]arene
Jordan, Jacobs H.; Wishard, Anthony; Mague, Joel T.; Gibb, Bruce C.; Organic Chemistry Frontiers 6 (2019) 1236–; doi:10.1039/C9QO00182D

data_1554766
_publ_section_title
;
 Binding properties and supramolecular polymerization of a water-soluble
 resorcin[4]arene
;
_journal_issue                   8
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1236
_journal_paper_doi               10.1039/C9QO00182D
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C60 H62 N4 O8, 2(Cl), 8(H2 O)'
_chemical_formula_sum            'C60 H78 Cl2 N4 O16'
_chemical_formula_weight         1182.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-01-31 deposited with the CCDC.	2019-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                87.94(3)
_cell_angle_beta                 83.839(18)
_cell_angle_gamma                73.08(2)
_cell_formula_units_Z            4
_cell_length_a                   15.267(9)
_cell_length_b                   19.087(10)
_cell_length_c                   24.390(15)
_cell_measurement_reflns_used    9643
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.9375
_cell_measurement_theta_min      3.0410
_cell_volume                     6760(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2016)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2016)'
_computing_structure_refinement
'<i>SHELXL 2018/1</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57489
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.303
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.752
_refine_diff_density_max         2.780
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1523
_refine_ls_number_reflns         25199
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      2.933
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.1646
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4164
_refine_ls_wR_factor_ref         0.4366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18616
_reflns_number_total             25199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00182d2.cif
_cod_data_source_block           bcg025_0m_a_sq
_cod_depositor_comments
;

2022-11-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C120 H156 Cl4 N8 O32'
_cod_original_formula_weight         2364.32
_cod_original_formula_moiety         'C120 H124 N8 O16, 4(Cl), 16(H2 O)'
_cod_original_formula_units_Z            2
_cod_database_code               1554766
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              15563
_shelx_hkl_checksum              48021
_shelx_fab_checksum              81983