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_1508066
_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            'C119.36 H115.1 B3 Cu3 F11.9 N20 O16'
_chemical_formula_weight         2534.92
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.064(4)
_cell_angle_beta                 82.693(4)
_cell_angle_gamma                87.212(4)
_cell_formula_units_Z            2
_cell_length_a                   16.8440(10)
_cell_length_b                   17.3930(10)
_cell_length_c                   20.2570(10)
_cell_measurement_temperature    213(2)
_cell_volume                     5851.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1399
_diffrn_reflns_av_sigmaI/netI    0.2254
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81885
_diffrn_reflns_theta_full        72.28
_diffrn_reflns_theta_max         72.28
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00000
_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   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1476
_refine_ls_number_reflns         20396
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.3109
_refine_ls_R_factor_gt           0.1437
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.028
_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          0.3340
_refine_ls_wR_factor_ref         0.4307
_reflns_number_gt                6819
_reflns_number_total             20396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.693-s2.cif
_cod_data_source_block           nd10-2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C119.36 H115.10 B3 Cu3 F11.90 N20 O16'
_cod_database_code               1508066