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_4511920
_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         'C32H32O8, 2(C12H10N2), 4(C2H3N1)'
_chemical_formula_sum            'C64 H64 N8 O8'
_chemical_formula_weight         1073.23
_chemical_name_common            'RsC1, bpe, acetonitrile'
_chemical_name_systematic
'C-methylresorcinol[4]arene, trans-1,2-Bis(4-pyridyl)ethylene, acetonitrile'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 91.889(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.051(2)
_cell_length_b                   25.409(5)
_cell_length_c                   11.661(2)
_cell_measurement_reflns_used    4702
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.37
_cell_volume                     2976.4(10)
_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 0.995
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33816
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.60
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.68
_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    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0846
_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^)+(0.1009P)^2^+4.0735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                4749
_reflns_number_total             6764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501014c_si_004.cif
_cod_data_source_block           h:\xrdlab~1\rsc1_l~1\rsc1_b~2\work\rprc1bpe
_cod_depositor_comments
'Adding full bibliography for 4511919--4511929.cif.'
_cod_original_cell_volume        2976.5(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4511920