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_7234854
_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
;
2(C28 H34 Er O23 S4), 2(C28 H21 Na0.50 O16 S4), 4(C22 H32 N4), Cl, 24(H2 O)
;
_chemical_formula_sum            'C200 H286 Cl Er2 N16 Na O102 S16'
_chemical_formula_weight         5452.35
_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'
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_audit_update_record
;
2019-09-05 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
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_cell_volume                     5831.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device       'four-circle diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0484511
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_diffrn_orient_matrix_UB_13      0.0143524
_diffrn_orient_matrix_UB_21      -0.0003316
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_diffrn_orient_matrix_UB_23      0.0223447
_diffrn_orient_matrix_UB_31      -0.0090866
_diffrn_orient_matrix_UB_32      -0.0304603
_diffrn_orient_matrix_UB_33      0.0178365
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.759
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       prism
_exptl_crystal_F_000             2834
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.158
_refine_diff_density_max         4.132
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0550P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33615
_reflns_number_total             39660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01410a2.cif
_cod_data_source_block           170801F
_cod_depositor_comments
;Adding full bibliography for 7234849--7234857.cif.

 Adding full bibliography for 7234849--7234857.cif.
;
_cod_database_code               7234854
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              83518