Selective Complexation in Three Component Cocrystals Composed of Pyrogallol[4]arene and Fluorescent Probes Pyrene and 1-(2-Pyridylazo)-2-naphthol
Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.; Crystal Growth & Design 15 (2015) 3992–; doi:10.1021/acs.cgd.5b00609

data_4513373
_publ_section_title
;
 Selective Complexation in Three Component Cocrystals Composed of
 Pyrogallol[4]arene and Fluorescent Probes Pyrene and
 1-(2-Pyridylazo)-2-naphthol
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3992
_journal_paper_doi               10.1021/acs.cgd.5b00609
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C52 H72 O12), 4(C16 H10), 5(C3 H8 O)'
_chemical_formula_sum            'C183 H224 O29'
_chemical_formula_weight         2887.62
_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                90.840(2)
_cell_angle_beta                 114.042(2)
_cell_angle_gamma                105.603(2)
_cell_formula_units_Z            2
_cell_length_a                   19.858(2)
_cell_length_b                   20.880(3)
_cell_length_c                   22.297(3)
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.7
_cell_measurement_theta_min      2.3
_cell_volume                     8050.4(18)
_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-1997 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69930
_diffrn_reflns_theta_full        23.64
_diffrn_reflns_theta_max         23.64
_diffrn_reflns_theta_min         1.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_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    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1863
_refine_ls_number_reflns         24044
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0959
_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^)+(0.1737P)^2^+11.0277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2689
_refine_ls_wR_factor_ref         0.3158
_reflns_number_gt                14635
_reflns_number_total             24044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00609_si_001.cif
_cod_data_source_block           Cocrystal2
_cod_depositor_comments
'Adding full bibliography for 4513372--4513374.cif.'
_cod_original_cell_volume        8050.5(16)
_cod_database_code               4513373