Halo-methylphenyl substituted neutral tripodal receptors for cation-assisted encapsulation of anionic guests of varied dimensionality
Manna, Utsab; Das, Gopal; CrystEngComm 20 (2018) 4406–; doi:10.1039/C8CE00885J

data_7231082
_publ_section_title
;
 Halo-methylphenyl substituted neutral tripodal receptors for
 cation-assisted encapsulation of anionic guests of varied dimensionality
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4406
_journal_paper_doi               10.1039/C8CE00885J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(C30 H35 Cl3 N7 O3), 2(C8 H20 N), C O3'
_chemical_formula_sum            'C77 H110 Cl6 N16 O9'
_chemical_formula_weight         1616.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-30 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.140(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   19.5218(10)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      3.0720
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_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.1505
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20037
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.074
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
_exptl_crystal_F_000             3432.0
_exptl_crystal_size_max          0.31
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_exptl_crystal_size_min          0.24
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_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.2546
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+3.5552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8683
_reflns_number_total             14622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00885j2.cif
_cod_data_source_block           T-Cl-Me-TEACO3
_cod_depositor_comments
'Adding full bibliography for 7231077--7231085.cif.'
_cod_original_cell_volume        8527.1(9)
_cod_database_code               7231082
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3158