Engineering Void Space Enclosed within Resorcin[4]arene-Based Supramolecular Frameworks
Patil, Rahul S.; Mossine, Andrew V.; Kumari, Harshita; Barnes, Charles L.; Atwood, Jerry L.; Crystal Growth & Design 14 (2014) 5212–; doi:10.1021/cg501014c

data_4511921
_publ_section_title
;
 Engineering Void Space Enclosed within Resorcin[4]arene-Based
 Supramolecular Frameworks
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5212
_journal_paper_doi               10.1021/cg501014c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C32H32O8), 4(C12H10N2), 8(C2H6O1)'
_chemical_formula_sum            'C128 H120 N8 O24'
_chemical_formula_weight         2154.32
_chemical_name_common            'RsC1, bpe, ethanol'
_chemical_name_systematic
'C-methylresorcinol[4]arene, trans-1,2-Bis(4-pyridyl)ethylene, ethanol'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.821(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.917(3)
_cell_length_b                   43.998(8)
_cell_length_c                   18.223(3)
_cell_measurement_reflns_used    4555
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.29
_cell_volume                     11662(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0987
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            88247
_diffrn_reflns_theta_full        22.26
_diffrn_reflns_theta_max         22.26
_diffrn_reflns_theta_min         0.93
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_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    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         14733
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0978P)^2^+18.4444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2156
_reflns_number_gt                8768
_reflns_number_total             14733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501014c_si_004.cif
_cod_data_source_block           h:\xrdlab~1\rsc1_l~1\rsb4ed~1\work2~1\rp2491c
_cod_depositor_comments
'Adding full bibliography for 4511919--4511929.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4511921