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_4512958
_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
'8(C40H48O8), 10(C12H12N2), 30(C2H6O1), 4(H2O)'
_chemical_formula_sum            'C500 H552 N20 O98'
_chemical_formula_weight         8409.58
_chemical_name_common            'RsC3, bpea,EtOH, Water '
_chemical_name_systematic
'C-propylresorcin[4]arene, 1,2-Bis(4-pyridyl)ethane, Ethanol, water'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.4590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.6998(5)
_cell_length_b                   20.0245(6)
_cell_length_c                   34.7604(10)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.07
_cell_measurement_theta_min      2.55
_cell_volume                     12186.1(6)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            117778
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.132
_diffrn_reflns_theta_max         65.132
_diffrn_reflns_theta_min         2.553
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.84
_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    1.146
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4476
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1439
_refine_ls_number_reflns         20466
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1773P)^2^+19.8127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2745
_refine_ls_wR_factor_ref         0.2830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18396
_reflns_number_total             20466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00148_si_006.cif
_cod_data_source_block           H:\XRDLAB~1\CONFOR~1\2b\work\rsc3bpea
_cod_depositor_comments
'Adding full bibliography for 4512958--4512961.cif.'
_cod_database_code               4512958
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              71393
_shelx_hkl_checksum              31542