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_4111297
_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         'C18 H17 N5 O'
_chemical_formula_sum            'C18 H17 N5 O'
_chemical_formula_weight         319.37
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3996(2)
_cell_length_b                   13.3132(3)
_cell_length_c                   14.1796(4)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     1585.64(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
   4581 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 =  2.0 deg 1 scans of   50 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   75 frames
 Set 2 Theta =   -7.30 Kappa = -129.00 Phi   =    0.00   16 frames
 Friedel pairs were averaged. Internal R = 0.04
;
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4581
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.318
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.937
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.100
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                2981
_reflns_number_total             4581
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja0666452si20061005_010447.cif
_cod_data_source_block           st1492
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               4111297