Solvent-Induced Manipulation of Supramolecular Organic Frameworks
Patil, Rahul S.; Drachnik, Amanda M.; Kumari, Harshita; Barnes, Charles L.; Deakyne, Carol A.; Atwood, Jerry L.; Crystal Growth & Design 15 (2015) 2781–; doi:10.1021/acs.cgd.5b00148

data_4512959
_publ_section_title
;
 Solvent-Induced Manipulation of Supramolecular Organic Frameworks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2781
_journal_paper_doi               10.1021/acs.cgd.5b00148
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C40H48O8), 4(C12H12N2), 3(C2H3N1)'
_chemical_formula_sum            'C67 H76.5 N5.5 O8'
_chemical_formula_weight         1086.83
_chemical_name_common            'RsC1, bpea, MeCN'
_chemical_name_systematic
'C-propylresorcin[4]arene, 1,2-Bis(4-pyridyl)ethane, acetonitrile'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                97.4890(10)
_cell_angle_beta                 95.9910(10)
_cell_angle_gamma                102.9010(10)
_cell_formula_units_Z            4
_cell_length_a                   14.1737(12)
_cell_length_b                   16.3706(14)
_cell_length_c                   26.370(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    173(2)
_cell_volume                     5856.7(8)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68215
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         1.40
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         26072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0703P)^2^+1.5001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                17668
_reflns_number_total             26072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00148_si_005.cif
_cod_data_source_block           rpbpea
_cod_depositor_comments
'Adding full bibliography for 4512958--4512961.cif.'
_cod_original_cell_volume        5856.8(9)
_cod_database_code               4512959