Cascading transformations within a dynamic self-assembled system.
Campbell, Victoria E.; de Hatten, Xavier; Delsuc, Nicolas; Kauffmann, Brice; Huc, Ivan; Nitschke, Jonathan R.; Nature chemistry 2 (2010) 684–687; doi:10.1038/nchem.693

data_1508067
_publ_section_title
;
 Cascading transformations within a dynamic self-assembled system.
;
_journal_issue                   8
_journal_name_full               'Nature chemistry'
_journal_page_first              684
_journal_page_last               687
_journal_paper_doi               10.1038/nchem.693
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum
'C109 H87.66666 B2 Cl1.33333 Cu F8.49333 N16 O17.33333 Zn2'
_chemical_formula_weight         2323.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.12
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.958
_cell_length_b                   26.469
_cell_length_c                   51.790
_cell_measurement_temperature    213(2)
_cell_volume                     32757.461
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            109136
_diffrn_reflns_theta_full        42.24
_diffrn_reflns_theta_max         42.24
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14276
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2176
_refine_ls_number_reflns         21408
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      2.029
_refine_ls_R_factor_all          0.2843
_refine_ls_R_factor_gt           0.1887
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4652
_refine_ls_wR_factor_ref         0.5323
_reflns_number_gt                10752
_reflns_number_total             21408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.693-s3.cif
_cod_data_source_block           helicateZnCu
_cod_original_cell_volume        32757.4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1508067