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_7234856
_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_sum            'C576 H812 Cl Gd10 N24 Na O358 P6 S48'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
2019-09-05 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_33      -0.0139199
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_exptl_absorpt_coefficient_mu    8.621
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_exptl_absorpt_correction_T_min  0.4275
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_size_mid          0.246
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+170.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45935
_reflns_number_total             61897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01410a2.cif
_cod_data_source_block           170803P
_cod_depositor_comments
;Adding full bibliography for 7234849--7234857.cif.

 Adding full bibliography for 7234849--7234857.cif.
;
_cod_database_code               7234856
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.141
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_shelx_res_checksum              51894