Molecular fibers and wires in solid-state and solution self-assemblies of cyclodextrin [2]rotaxanes.
Maniam, Subashani; Cieslinski, Marta M.; Lincoln, Stephen F.; Onagi, Hideki; Steel, Peter J.; Willis, Anthony C.; Easton, Christopher J.; Organic letters 10 (2008) 1885–1888; doi:10.1021/ol8002145

data_1504603
_publ_section_title
;
 Molecular fibers and wires in solid-state and solution self-assemblies of
 cyclodextrin [2]rotaxanes.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              1885
_journal_page_last               1888
_journal_paper_doi               10.1021/ol8002145
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        local
_chemical_formula_moiety         'C30 H28 N4 O2'
_chemical_formula_sum            'C30 H28 N4 O2'
_chemical_formula_weight         476.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-02-01
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-02-01 - Report on  C30 H28 N4 O2 
             by Anthony C. Willis
             for Subashni Maniam and Chris Easton
2006-02-01 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9020(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0641(1)
_cell_length_b                   10.9910(3)
_cell_length_c                   22.2770(5)
_cell_measurement_reflns_used    23144
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1239.77(5)
_computing_cell_refinement       'Denzo/Scalepack '
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22556
_diffrn_reflns_theta_full        27.482
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.604
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.020707
_refine_ls_structure_factor_coef F
_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: 
 2.66 1.75 3.11 0.613 0.886 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0496
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0435
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                1743
_reflns_number_total             2848
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.15
_oxford_diffrn_Wilson_scale      1.07
_oxford_refine_ls_scale          1.026(2)
_oxford_structure_analysis_title '1311700 partial'
_cod_data_source_file            ol8002145-file005.cif
_cod_data_source_block           eas0601a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               1504603