Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water.
Rhaman, Md Mhahabubur; Ahmed, Lucky; Wang, Jing; Powell, Douglas R.; Leszczynski, Jerzy; Hossain, Md Alamgir; Organic & biomolecular chemistry 12 (2014) 2045–2048; doi:10.1039/c4ob00116h

data_7153664
_publ_section_title
;
 Encapsulation and selectivity of sulfate with a furan-based
 hexaazamacrocyclic receptor in water.
;
_journal_issue                   13
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2045
_journal_page_last               2048
_journal_paper_doi               10.1039/c4ob00116h
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         '2(C22 H44 N6 O2), 6(O4 S), 15(H2 O)'
_chemical_formula_sum            'C44 H118 N12 O43 S6'
_chemical_formula_weight         1695.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                102.934(2)
_cell_angle_beta                 93.491(2)
_cell_angle_gamma                100.629(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0481(5)
_cell_length_b                   13.2273(5)
_cell_length_c                   23.4746(8)
_cell_measurement_reflns_used    5601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.27
_cell_volume                     3858.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50115
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         0.895
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       needle
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         19091
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+1.9200P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14097
_reflns_number_total             19091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ob00116h.txt
_cod_data_source_block           13026
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7153664
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2012-9
_shelx_res_checksum              94388
_shelx_hkl_checksum              46870