Halo-phenyl based linear dipodal receptors for entrapment of anions/anionic associations within neutral non-cooperative self-assemblies
Manna, Utsab; Das, Gopal; CrystEngComm 21 (2019) 65–; doi:10.1039/C8CE01558A

data_7231718
_publ_section_title
;
 Halo-phenyl based linear dipodal receptors for entrapment of
 anions/anionic associations within neutral non-cooperative
 self-assemblies
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              65
_journal_paper_doi               10.1039/C8CE01558A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety
'C20 H16 Cl2 N4 O2, 2(C16 H36 N), 2(C2 H3 O2)'
_chemical_formula_sum            'C56 H94 Cl2 N6 O6'
_chemical_formula_weight         1018.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-05 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.874(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2862(6)
_cell_length_b                   16.5740(8)
_cell_length_c                   28.0803(13)
_cell_measurement_reflns_used    4054
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.1420
_cell_measurement_theta_min      3.5920
_cell_volume                     6169.3(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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_publication_material  'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.963
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       needle
_exptl_crystal_F_000             2216.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.968
_exptl_transmission_factor_min   0.956
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00058(17)
_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   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5267
_reflns_number_total             10858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01558a2.cif
_cod_data_source_block           ppda-p-Cl-TBAOAC-1c
_cod_depositor_comments
'Adding full bibliography for 7231714--7231722.cif.'
_cod_database_code               7231718
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              43727