Illuminating host‒guest cocrystallization between pyrogallol[4]arenes and the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate
Fowler, Drew A.; Pfeiffer, Constance R.; Teat, Simon J.; Beavers, Christine M.; Baker, Gary A.; Atwood, Jerry L.; CrystEngComm 16 (2014) 6010–; doi:10.1039/C4CE00359D

data_7235406
_publ_section_title
;
 Illuminating host--guest cocrystallization between pyrogallol[4]arenes
 and the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              6010
_journal_paper_doi               10.1039/C4CE00359D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'2(C36 H40 O12), 2(C6 H11 N2), O4 S, C3 H6 O, 7(H2 O)'
_chemical_formula_sum            'C87 H122 N4 O36 S'
_chemical_formula_weight         1831.95
_chemical_name_common            3DFMJ12
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 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                 104.855(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3218(16)
_cell_length_b                   14.7252(12)
_cell_length_c                   32.896(3)
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.88
_cell_measurement_theta_min      29.16
_cell_volume                     9046.7(13)
_computing_cell_refinement       'Bruker SAINTv7.34a'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINTv7.34a'
_computing_molecular_graphics
'X-Seed (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_publication_material
'X-Seed (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1205
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            52016
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Madison, WI'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(8)
_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     1300
_refine_ls_number_reflns         26670
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2276
_reflns_number_gt                19850
_reflns_number_total             26670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00359d1.cif
_cod_data_source_block           C:\xtals\ALS\work2\3DFMJ12.CIF
_cod_original_cell_volume        9046.6(14)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7235406