Influence of the cavity dimension on encapsulation of halides within the capsular assembly and side-cleft recognition of a sulfate‒water cluster assisted by polyammonium tripodal receptors
Manna, Utsab; Nayak, Biswajit; Hoque, Md. Najbul; Das, Gopal; CrystEngComm 18 (2016) 5036–; doi:10.1039/C6CE00220J

data_7225335
_publ_section_title
;
 Influence of the cavity dimension on encapsulation of halides within the
 capsular assembly and side-cleft recognition of a sulfate--water cluster
 assisted by polyammonium tripodal receptors
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5036
_journal_paper_doi               10.1039/C6CE00220J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C27 H36 N7 O6, 3(Cl)'
_chemical_formula_sum            'C27 H36 Cl3 N7 O6'
_chemical_formula_weight         660.98
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   geom
_audit_block_doi                 10.5517/cc1kn87q
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                77.214(6)
_cell_angle_beta                 85.475(5)
_cell_angle_gamma                75.105(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8600(6)
_cell_length_b                   11.1738(10)
_cell_length_c                   19.0870(17)
_cell_measurement_reflns_used    2983
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.55
_cell_measurement_theta_min      2.19
_cell_volume                     1579.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.996
_diffrn_measured_fraction_theta_max 0.709
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_Laue_measured_fraction_full 0.806
_diffrn_reflns_Laue_measured_fraction_max 0.709
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11560
_diffrn_reflns_point_group_measured_fraction_full 0.603
_diffrn_reflns_point_group_measured_fraction_max 0.521
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.316
_diffrn_reflns_theta_min         1.094
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'whitish yellow'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             692.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.940
_exptl_transmission_factor_min   0.909
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 1148 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0825
_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^)+(0.1000P)^2^+0.0935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2112
_reflns_Friedel_coverage         0.470
_reflns_Friedel_fraction_full    0.401
_reflns_Friedel_fraction_max     0.333
_reflns_number_gt                3934
_reflns_number_total             7427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00220j2.cif
_cod_data_source_block           2L3H6_Cl6
_cod_depositor_comments
'Adding full bibliography for 7225330--7225335.cif.'
_cod_database_code               7225335
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80108