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_7108271
_publ_section_title
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 Rapid thermally assisted donor-acceptor catenation
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_journal_name_full               Chem.Commun.
_journal_page_first              9141
_journal_paper_doi               10.1039/c2cc34427k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C36 H31 N7, C28 H40 O10, 4(F6 P), 5(C2 H3 N)'
_chemical_formula_sum            'C74 H86 F24 N12 O10 P4'
_chemical_formula_weight         1883.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-05-02
_audit_creation_method
;
Olex2 1.2
(compiled May 2 2012 11:17:23, GUI svn.r4217)
;
_cell_angle_alpha                87.017(3)
_cell_angle_beta                 81.927(3)
_cell_angle_gamma                60.811(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5802(6)
_cell_length_b                   13.7732(6)
_cell_length_c                   26.2234(11)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.35
_cell_volume                     4238.9(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            99182
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         0.78
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9177.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.247
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         24299
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.2288
_refine_ls_R_factor_gt           0.1198
_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          0.3430
_refine_ls_wR_factor_ref         0.4082
_reflns_number_gt                10436
_reflns_number_total             24299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34427k.txt
_cod_data_source_block           n1835
_cod_database_code               7108271