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_7234853
_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 H20 O16 S4), 2(C24 H20 P), C16 H20 N4, Ce H18 O9, Ce0.33, 22(H2 O)'
_chemical_formula_sum            'C120 H162 Ce1.33 N4 O63 P2 S8'
_chemical_formula_weight         3174.01
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-05 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                105.589(1)
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_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_13      -0.0297121
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_diffrn_orient_matrix_UB_32      -0.0119022
_diffrn_orient_matrix_UB_33      0.0056670
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0711
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_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.315
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.36768
_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    1.454
_exptl_crystal_description       needle
_exptl_crystal_F_000             3299
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.145
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_refine_diff_density_max         1.967
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_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1580P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20437
_reflns_number_total             25781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01410a2.cif
_cod_data_source_block           170803m
_cod_depositor_comments
;Adding full bibliography for 7234849--7234857.cif.

 Adding full bibliography for 7234849--7234857.cif.
;
_cod_original_cell_volume        7249.8(2)
_cod_database_code               7234853
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