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_7225330
_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 H33 N7 O6'
_chemical_formula_sum            'C27 H33 N7 O6'
_chemical_formula_weight         551.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1kn82k
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8182(14)
_cell_length_b                   12.3712(13)
_cell_length_c                   18.764(2)
_cell_measurement_reflns_used    1796
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.003
_cell_measurement_theta_min      3.455
_cell_volume                     2743.4(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.874
_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  0.0497
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8071
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.040
_diffrn_reflns_theta_min         3.225
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'reddish yellow'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neeldle
_exptl_crystal_F_000             1168.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.983
_exptl_transmission_factor_min   0.971
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 358 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -5.4(10)
_refine_ls_extinction_coef       0.0012(9)
_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   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5742
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.2251
_refine_ls_R_factor_gt           0.1122
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.6024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2715
_refine_ls_wR_factor_ref         0.3493
_reflns_Friedel_coverage         0.606
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.669
_reflns_number_gt                1802
_reflns_number_total             5742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00220j2.cif
_cod_data_source_block           L1
_cod_depositor_comments
'Adding full bibliography for 7225330--7225335.cif.'
_cod_database_code               7225330
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              81000