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_7231078
_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         'C30 H36 Cl3 N7 O3, C16 H36 N, Br'
_chemical_formula_sum            'C46 H72 Br Cl3 N8 O3'
_chemical_formula_weight         971.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7927(12)
_cell_length_b                   21.2995(13)
_cell_length_c                   14.8349(6)
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.180
_cell_measurement_theta_min      3.549
_cell_volume                     5306.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13759
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.089
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.848
_exptl_transmission_factor_min   0.774
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.087(10)
_refine_ls_extinction_coef       0.0003(3)
_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   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8597
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.2352
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.835
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                3437
_reflns_number_total             8597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00885j2.cif
_cod_data_source_block           Tren-Cl-Me-nco-TBABr
_cod_depositor_comments
'Adding full bibliography for 7231077--7231085.cif.'
_cod_database_code               7231078
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18328