Reversible constitutional switching between macrocycles and polymers induced by shape change in a dynamic covalent system
Ulrich, Sébastien; Buhler, Eric; Lehn, Jean-Marie; New Journal of Chemistry 33 (2009) 271–; doi:10.1039/b817261g

data_7051644
_publ_section_title
;
 Reversible constitutional switching between macrocycles and polymers
 induced by shape change in a dynamic covalent system
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              271
_journal_paper_doi               10.1039/b817261g
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C37 H36 N13.5'
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_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.24(4)
_cell_angle_gamma                90.00
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_cell_length_a                   26.46(2)
_cell_length_b                   4.493(4)
_cell_length_c                   17.260(13)
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_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3793
_diffrn_reflns_theta_full        9.52
_diffrn_reflns_theta_max         9.52
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             705
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.353
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                1962
_reflns_number_total             3793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817261g.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1912(3)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C37 H36 N13.50'
_cod_database_code               7051644