Interlocked Host Anion Recognition by an Indolocarbazole-Containing [2]Rotaxane
Asha Brown; Kathleen M. Mullen; Jay Ryu; Michał J. Chmielewski; Sérgio M. Santos; Vitor Felix; Amber L. Thompson; John E. Warren; Sofia I. Pascu; Paul D. Beer; Journal of the American Chemical Society 131 (2009) 4937–4952; doi:10.1021/ja809905x

data_4104135
_publ_contact_author             'Paul D. Beer'
_publ_contact_author_email       paul.beer@chem.ox.ac.uk
_publ_section_title
;
 Interlocked Host Anion Recognition by an Indolocarbazole-Containing
 [2]Rotaxane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4937
_journal_page_last               4952
_journal_paper_doi               10.1021/ja809905x
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C152 H135 F48 N25 O4 P8'
_chemical_formula_sum            'C152 H135 F48 N25 O4 P8'
_chemical_formula_weight         3535.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 108.36(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1802(5)
_cell_length_b                   28.0519(8)
_cell_length_c                   29.3278(8)
_cell_measurement_reflns_used    32194
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     15757.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69420
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32194
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.718
_diffrn_reflns_theta_min         1.257
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7224
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.72
_refine_diff_density_min         -2.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0987
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1761
_refine_ls_number_reflns         12260
_refine_ls_number_restraints     446
_refine_ls_R_factor_all          0.2148
_refine_ls_R_factor_gt           0.1422
_refine_ls_shift/su_max          0.049166
_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:
 1.81 1.87 1.06 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1927
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1570
_reflns_limit_h_max              23
_reflns_limit_h_min              -25
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                12260
_reflns_number_total             32194
_reflns_threshold_expression     I>3.00u(I)
_oxford_refine_ls_scale          0.0727(3)
_cod_data_source_file            ja809905x_si_002_1.cif
_cod_data_source_block           pseudorotaxane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4104135