Ditopic binding of perchlorate anion to hexaazamacrocyclic hosts.
Saeed, Musabbir A.; Thompson, Jameskia J.; Fronczek, Frank R.; Hossain, Md Alamgir; CrystEngComm / RSC 12 (2010) 674–676; doi:10.1039/b918152k

data_7212013
_publ_section_title
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 Ditopic binding of perchlorate anion to hexaazamacrocyclic hosts.
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_journal_issue                   3
_journal_name_full               'CrystEngComm / RSC'
_journal_page_first              674
_journal_page_last               676
_journal_paper_doi               10.1039/b918152k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C20 H40 N6 S2, 6(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C20 H48 Cl6 N6 O28 S2'
_chemical_formula_weight         1097.46
_chemical_name_systematic
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?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.619(5)
_cell_angle_beta                 90.201(5)
_cell_angle_gamma                94.123(5)
_cell_formula_units_Z            1
_cell_length_a                   8.3060(6)
_cell_length_b                   10.5205(9)
_cell_length_c                   12.4149(10)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.6
_cell_volume                     1051.39(15)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker Kappa Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10176
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         68.7
_diffrn_reflns_theta_min         3.6
_exptl_absorpt_coefficient_mu    5.589
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+1.0629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                3561
_reflns_number_total             3690
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b918152k.cif
_cod_data_source_block           THEMOCTCLO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7212013