Anion templated assembly of [2]catenanes capable of chloride anion recognition in aqueous solvent media
Evans, Nicholas H.; Allinson, Emma S. H.; Lankshear, Michael D.; Ng, Ka-Yuen; Cowley, Andrew R.; Serpell, Christopher J.; Santos, Sérgio M.; Costa, Paulo J.; Félix, Vítor; Beer, Paul D.; RSC Advances 1 (2011) 995–; doi:10.1039/c1ra00394a

data_7238422
_publ_section_title
;
 Anion templated assembly of [2]catenanes capable of chloride anion
 recognition in aqueous solvent media
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              995
_journal_paper_doi               10.1039/c1ra00394a
_journal_volume                  1
_journal_year                    2011
_chemical_formula_moiety
;
3(C32 H38 N3 O8), H O4 S, O4 S, 8(H2 O)
;
_chemical_formula_sum            'C96 H131 N9 O40 S2'
_chemical_formula_weight         2115.17
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   19.6106(4)
_cell_length_b                   19.6106(4)
_cell_length_c                   31.5616(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     10511.7(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2009)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2009)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2009)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Si(1 1 1) double-crystal monochromator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.135
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            132460
_diffrn_reflns_theta_full        31.649
_diffrn_reflns_theta_max         32.968
_diffrn_reflns_theta_min         1.199
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 1997--2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4473.777
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.23
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9790
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     998
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1447
_refine_ls_shift/su_max          0.0096631
_refine_ls_shift/su_mean         0.0002102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
159. 262. 152. 57.9 12.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3538
_refine_ls_wR_factor_gt          0.3511
_refine_ls_wR_factor_ref         0.3538
_reflns_limit_h_max              0
_reflns_limit_h_min              -25
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                3244
_reflns_number_total             12709
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.71
_oxford_diffrn_Wilson_scale      51.42
_oxford_refine_ls_r_factor_ref   0.1488
_oxford_refine_ls_scale          0.1836(4)
_oxford_reflns_number_all        3407
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c1ra00394a.txt
_cod_data_source_block           SULPHATECATENANE
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P -3 c 1 '
_cod_database_code               7238422