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_7231720
_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 Br2 N4 O2, 2(C16 H36 N), 2(Br)'
_chemical_formula_sum            'C52 H88 Br4 N6 O2'
_chemical_formula_weight         1148.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.90(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9473(16)
_cell_length_b                   16.101(4)
_cell_length_c                   21.153(4)
_cell_measurement_reflns_used    1562
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.5130
_cell_measurement_theta_min      3.5310
_cell_volume                     2992.3(11)
_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 0.975
_diffrn_measured_fraction_theta_max 0.937
_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  0.0547
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11098
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       plate
_exptl_crystal_F_000             1196.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.579
_exptl_transmission_factor_min   0.483
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0777
_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^)+(0.0700P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2196
_reflns_number_total             5147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01558a2.cif
_cod_data_source_block           ppda-p-Br-TBABr-2b
_cod_depositor_comments
'Adding full bibliography for 7231714--7231722.cif.'
_cod_original_cell_volume        2992.3(10)
_cod_database_code               7231720
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47582