Rapid thermally assisted donor-acceptor catenation
Albert C. Fahrenbach; Karel J. Hartlieb; Chi-Hau Sue; Carson J. Bruns; Gokhan Barin; Subhadeep Basu; Mark A. Olson; Youssry Y. Botros; Abdulaziz Bagabas; Nezar H. Khdary; J. Fraser Stoddart; Chem.Commun. 48 (2012) 9141–; doi:10.1039/c2cc34427k

data_7108272
_publ_section_title
;
 Rapid thermally assisted donor-acceptor catenation
;
_journal_name_full               Chem.Commun.
_journal_page_first              9141
_journal_paper_doi               10.1039/c2cc34427k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C34 H39 O10 S4, C36 H30 N7, 4(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C76 H78 F24 N10 O10 P4 S4'
_chemical_formula_weight         1999.60
_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                96.491(2)
_cell_angle_beta                 103.206(2)
_cell_angle_gamma                107.826(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6925(4)
_cell_length_b                   14.1263(4)
_cell_length_c                   28.1027(9)
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.60
_cell_measurement_theta_min      3.30
_cell_volume                     4938.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37696
_diffrn_reflns_theta_full        62.29
_diffrn_reflns_theta_max         62.29
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1253
_refine_ls_number_reflns         15377
_refine_ls_number_restraints     1310
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.1181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3394
_refine_ls_wR_factor_ref         0.3743
_reflns_number_gt                6628
_reflns_number_total             15377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34427k.txt
_cod_data_source_block           n0418
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108272