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_7234851
_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
;
C28 H46 Ce Na O28 S4, C28 H38 Ce O24 S4, 2(C28 H20 O16 S4), Cl, 
3(C16 H20 N4), 20(H2 O)
;
_chemical_formula_sum            'C160 H224 Ce2 Cl N12 Na O104 S16'
_chemical_formula_weight         4831.14
_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
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_audit_update_record
;
2019-09-05 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.328(3)
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_cell_length_c                   44.1982(12)
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_cell_measurement_temperature    100(2)
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_cell_volume                     10284.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2018)'
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_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
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_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 0.985
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_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_23      -0.0011661
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_diffrn_orient_matrix_UB_32      -0.0139098
_diffrn_orient_matrix_UB_33      0.0000320
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0988
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_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -51
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_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
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_diffrn_reflns_theta_max         68.054
_diffrn_reflns_theta_min         3.735
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.961
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.76121
_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    1.560
_exptl_crystal_description       needle
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.029
_refine_diff_density_max         2.466
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_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     407
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21259
_reflns_number_total             36681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01410a2.cif
_cod_data_source_block           170807B_ndl
_cod_depositor_comments
;Adding full bibliography for 7234849--7234857.cif.

 Adding full bibliography for 7234849--7234857.cif.
;
_cod_database_code               7234851
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