Influence of ortho- and meta-substituted N-heterocyclic dications towards the self-assembly of p-sulfonatocalix[4]arene
Loh, Sze Le; Sobolev, Alexandre N.; Lim, Siew Huah; Ling, Irene; CrystEngComm 22 (2020) 52–60; doi:10.1039/C9CE01410A

data_7234849
_publ_section_title
;
 Influence of ortho- and meta-substituted N-heterocyclic dications towards
 the self-assembly of p-sulfonatocalix[4]arene
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              52
_journal_page_last               60
_journal_paper_doi               10.1039/C9CE01410A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety
'C112 H120 Gd2 Na2 O84 S16,C56 H69.333 Gd2 O46.667 S8,2(C28 H20 O16 S4),H28 Gd2 O14,6(C16 H20 N4),41.333(H2 O)'
_chemical_formula_sum            'C320 H460 Gd6 N24 Na2 O218 S32'
_chemical_formula_weight         10146.49
_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-2018/3
_audit_update_record
;
2019-09-05 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.688(2)
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_cell_length_c                   27.9006(5)
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_cell_measurement_temperature    100(2)
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_cell_volume                     10263.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_22      -0.0652976
_diffrn_orient_matrix_UB_23      -0.0147409
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_diffrn_orient_matrix_UB_33      -0.0549273
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_diffrn_radiation_source         'fine-focus sealed X-ray tube'
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_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            100035
_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_max         67.351
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_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.679
_exptl_absorpt_correction_T_max  1.0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       plate
_exptl_crystal_F_000             5210
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.099
_refine_diff_density_max         7.181
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         36345
_refine_ls_number_restraints     410
_refine_ls_restrained_S_all      1.453
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28463
_reflns_number_total             36345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01410a2.cif
_cod_data_source_block           170807F
_cod_depositor_comments
;Adding full bibliography for 7234849--7234857.cif.

 Adding full bibliography for 7234849--7234857.cif.
;
_cod_database_code               7234849
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              10188