Structural Study of Triazole and Amide Containing Anion-Templated Pseudorotaxanes
White, Nicholas G.; Serpell, Christopher J.; Beer, Paul D.; Crystal Growth & Design 14 (2014) 3472–; doi:10.1021/cg500420u

data_4511014
_publ_section_title
;
 Structural Study of Triazole and Amide Containing Anion-Templated
 Pseudorotaxanes
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3472
_journal_paper_doi               10.1021/cg500420u
_journal_volume                  14
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_compound_source        synthesized
_chemical_formula_moiety
;
2(C36 H46 N2 O9), 2(C20 H34 N3 O2), 2(NO3), 0.5(C4 H10 O)
;
_chemical_formula_sum            'C114 H165 N12 O28.5'
_chemical_formula_weight         2159.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 95.8673(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9110(2)
_cell_length_b                   34.4444(4)
_cell_length_c                   16.7589(3)
_cell_measurement_reflns_used    27809
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.72
_cell_volume                     6265.38(18)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'Crystal Clear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            75327
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         26.360
_diffrn_reflns_theta_min         1.907
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2322
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1416
_refine_ls_number_reflns         12451
_refine_ls_number_restraints     554
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1016
_refine_ls_shift/su_max          0.0002642
_refine_ls_shift/su_mean         0.0000560
_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: 
 0.200E+04 0.314E+04 0.168E+04 489. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2394
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2388
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              44
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                10084
_reflns_number_total             12636
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.22
_oxford_diffrn_Wilson_scale      0.09
_oxford_refine_ls_r_factor_ref   0.1139
_oxford_refine_ls_scale          3.96(6)
_oxford_reflns_number_all        12489
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            cg500420u_si_001.cif
_cod_data_source_block           1.NO3.3
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511009--4511017.cif.
;
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               4511014