Sulfate anion templation of a neutral pseudorotaxane assembly using an indolocarbazole threading component.
Chmielewski, Michał J; Zhao, Liyun; Brown, Asha; Curiel, David; Sambrook, Mark R; Thompson, Amber L; Santos, Sergio M; Felix, Vitor; Davis, Jason J; Beer, Paul D; Chemical communications (Cambridge, England)  (2008) 3154–3156; doi:10.1039/b804941f

data_7103217
_publ_section_title
;
 Sulfate anion templation of a neutral pseudorotaxane assembly using an
 indolocarbazole threading component.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3154
_journal_page_last               3156
_journal_paper_doi               10.1039/b804941f
_journal_year                    2008
_chemical_formula_moiety
'2(C18 H12 N2), 2(C16 H36 N), S O4, 0.5(H2 O) 0.25(C H2 Cl2)'
_chemical_formula_sum            'C68.25 H97.5 Cl0.5 N6 O4.5 S'
_chemical_formula_weight         1123.81
_chemical_melting_point          ?
_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                88.0490(10)
_cell_angle_beta                 87.7290(10)
_cell_angle_gamma                84.2600(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3572(2)
_cell_length_b                   17.5978(3)
_cell_length_c                   28.2466(5)
_cell_measurement_reflns_used    65290
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      5.097
_cell_volume                     6598.07(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1595
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57686
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  1.046
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan from symmetry-related measurements using
Sortav (Blessing 1995).
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2438
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.366
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1553
_refine_ls_number_reflns         22832
_refine_ls_number_restraints     2100
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.2635
_refine_ls_R_factor_gt           0.1411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3693
_refine_ls_wR_factor_ref         0.4323
_reflns_number_gt                10110
_reflns_number_total             22832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804941f.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68.25 H97.50 Cl0.50 N6 O4.50 S'
_cod_database_code               7103217