Driven Evolution of a Constitutional Dynamic Library of Molecular Helices Toward the Selective Generation of [2 x 2] Gridlike Arrays under the Pressure of Metal Ion Coordination
Nicolas Giuseppone; Jean-Louis Schmitt; Jean-Marie Lehn; Journal of the American Chemical Society 128 (2006) 16748–16763; doi:10.1021/ja0666452

data_4111296
_publ_section_title
;
 Driven Evolution of a Constitutional Dynamic Library of Molecular Helices
 Toward the Selective Generation of [2 x 2] Gridlike Arrays under the
 Pressure of Metal Ion Coordination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16748
_journal_page_last               16763
_journal_paper_doi               10.1021/ja0666452
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C60 H66 Cl6 N16 O10'
_chemical_formula_sum            'C60 H66 Cl6 N16 O10'
_chemical_formula_weight         1384.01
_chemical_name_systematic        ' ?'
_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                87.837(5)
_cell_angle_beta                 74.861(5)
_cell_angle_gamma                75.625(5)
_cell_formula_units_Z            2
_cell_length_a                   14.0332(3)
_cell_length_b                   15.6497(3)
_cell_length_c                   16.0239(4)
_cell_measurement_temperature    173
_cell_volume                     3289.23(17)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  27295 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  36. mm.
 Scan angle =  1.6 deg 1 scans of   90 sec per frame.
 Data collection was divided into  2 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00  114 frames
 Set 2 Theta =   -8.50 Kappa = -167.00 Phi   =    0.00   23 frames
 Friedel pairs were averaged. Internal R = 0.05
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27295
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.764
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.285
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     829
_refine_ls_number_reflns         10961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.165
_refine_ls_R_factor_gt           0.093
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.228
_refine_ls_wR_factor_ref         0.124
_reflns_number_gt                10961
_reflns_number_total             19044
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja0666452si20061005_010428.cif
_cod_data_source_block           st1490
_cod_original_cell_volume        3289.2(1)
_cod_database_code               4111296