Establishing trends based on solvent system changes in cocrystals containing pyrogallol[4]arenes and fluorescent probes rhodamine B and pyronin Y
Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.; CrystEngComm 17 (2015) 4475–; doi:10.1039/C5CE00771B

data_7220515
_publ_section_title
;
 Establishing trends based on solvent system changes in cocrystals
 containing pyrogallol[4]arenes and fluorescent probes rhodamine B and
 pyronin Y
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4475
_journal_paper_doi               10.1039/C5CE00771B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C40 H48 O12, C28 H30 O3 N2, 4(C1 H4 O1)'
_chemical_formula_sum            'C72 H94 N2 O19'
_chemical_formula_weight         1291.49
_chemical_name_common            C-propylpyrogallol[4]arene
_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
_audit_update_record
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                79.532(3)
_cell_angle_beta                 71.722(3)
_cell_angle_gamma                80.076(3)
_cell_formula_units_Z            2
_cell_length_a                   12.407(3)
_cell_length_b                   15.969(3)
_cell_length_c                   18.498(4)
_cell_measurement_reflns_used    7317
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.3
_cell_volume                     3395.9(13)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39529
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.31
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_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            pink
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         15307
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1535P)^2^+1.9039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.3073
_reflns_number_gt                7441
_reflns_number_total             15307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00771b1.cif
_cod_data_source_block           2cp51a
_cod_depositor_comments
'Adding full bibliography for 7220511--7220518.cif.'
_cod_original_cell_volume        3396.0(12)
_cod_database_code               7220515