Guest Exchange through Single Crystal-Single Crystal Transformations in a Flexible Hydrogen-Bonded Framework.
Xiao, Wenchang; Hu, Chunhua; Ward, Michael D.; Journal of the American Chemical Society 136 (2014) 14200–; doi:10.1021/ja507689m

data_4122655
_publ_section_title
;
 Guest Exchange through Single Crystal-Single Crystal Transformations in a
 Flexible Hydrogen-Bonded Framework.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14200
_journal_paper_doi               10.1021/ja507689m
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C54 H82.18 N12 O22.17 S4'
_chemical_formula_weight         1382.41
_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                80.303(3)
_cell_angle_beta                 85.430(3)
_cell_angle_gamma                77.818(3)
_cell_formula_units_Z            6
_cell_length_a                   16.049(4)
_cell_length_b                   18.303(4)
_cell_length_c                   35.233(8)
_cell_measurement_temperature    100(2)
_cell_volume                     9961(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39573
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4389
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.755
_refine_diff_density_min         -2.239
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         39573
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1339
_refine_ls_shift/su_max          0.001
_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          0.3601
_refine_ls_wR_factor_ref         0.3856
_reflns_number_gt                22499
_reflns_number_total             39573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507689m_si_003.cif
_cod_data_source_block           13mdw21x_p-1sq
_cod_depositor_comments
'Adding full bibliography for 4122652--4122656.cif.'
_cod_database_code               4122655