Solvent Triggering between Conformational States in Amphiphilic Shape-Persistent Macrocycles
Sigurd Höger; Donald L. Morrison; Volker Enkelmann; Journal of the American Chemical Society 124 (2002) 6734–6736; doi:10.1021/ja017628+

data_4114838
_publ_section_title
;
 Solvent Triggering between Conformational States in Amphiphilic
 Shape-Persistent Macrocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6734
_journal_page_last               6736
_journal_paper_doi               10.1021/ja017628+
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source        'Local laboratory'
_chemical_formula_sum            'C81 H98 O10'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.493(2)
_cell_angle_beta                 92.791(2)
_cell_angle_gamma                82.969(2)
_cell_formula_units_Z            2
_cell_length_a                   17.6104(10)
_cell_length_b                   9.2651(5)
_cell_length_c                   22.0135(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    165
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      18.8
_cell_volume                     3558.6(3)
_computing_data_collection       Nonius
_computing_data_reduction        Molen
_computing_molecular_graphics    Cameron
_computing_publication_material  Crystals
_computing_structure_refinement  Crystals
_computing_structure_solution    Shelxs97
_diffrn_measurement_device       CAD4
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7060
_diffrn_reflns_theta_max         55.04
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.18
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     694
_refine_ls_number_reflns         3264
_refine_ls_R_factor_gt           0.0531
_refine_ls_R_factor_obs          0.0631
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
 4.06     2.16     2.53    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0653
_refine_ls_wR_factor_ref         0.0631
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -22
_reflns_number_observed          3292
_reflns_number_total             3292
_reflns_observed_criterion       refl_observed_if_I_>_4.00_sigma(I)
_cod_data_source_file            ja0176282B_s1_2.cif
_cod_data_source_block           hthf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'triclinic ' changed to 'triclinic'
according to the built-in table from CIF Core 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_cell_volume        3558.6
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4114838