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_4114837
_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            'C72 H65 N3 O4'
_chemical_formula_weight         1036.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.375(1)
_cell_angle_beta                 81.124(1)
_cell_angle_gamma                69.916(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1282(7)
_cell_length_b                   14.4441(8)
_cell_length_c                   21.890(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    165
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      19.7
_cell_volume                     2902.1(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       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10488
_diffrn_reflns_theta_max         64.94
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0458
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     705
_refine_ls_number_reflns         3917
_refine_ls_R_factor_obs          0.0618
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
 5.48     1.70     4.39    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0715
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              25
_reflns_limit_l_min              -24
_reflns_number_observed          3917
_reflns_number_total             3917
_reflns_observed_criterion       refl_observed_if_I_>_4.00_sigma(I)
_cod_data_source_file            ja0176282B_s1_1.cif
_cod_data_source_block           hzpyr
_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        2902
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4114837