Tetrathiafulvalene diindolylquinoxaline: a dual signaling anion receptor with phosphate selectivity.
Bejger, Christopher; Park, Jung Su; Silver, Eric S.; Sessler, Jonathan L.; Chemical communications (Cambridge, England) 46 (2010) 7745–7747; doi:10.1039/c0cc02934c

data_7112888
_publ_section_title
;
 Tetrathiafulvalene diindolylquinoxaline: a dual signaling anion receptor
 with phosphate selectivity.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7745
_journal_page_last               7747
_journal_paper_doi               10.1039/c0cc02934c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'4(C34H28N4S6), 4(C16H36N), 2(C4H10O), 4(H2O4P), O'
_chemical_formula_sum            'C208 H284 N20 O19 P4 S24'
_chemical_formula_weight         4262.11
_chemical_name_common            TTF-DIQPO4
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
;
2010-08-26 # Formatted by publCIF
;
_cell_angle_alpha                92.706(5)
_cell_angle_beta                 90.213(5)
_cell_angle_gamma                91.252(5)
_cell_formula_units_Z            1
_cell_length_a                   15.186(3)
_cell_length_b                   16.853(3)
_cell_length_c                   25.923(5)
_cell_measurement_reflns_used    58865
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      57.23
_cell_measurement_theta_min      6.04
_cell_volume                     6625(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_sigmaI/netI    0.1779
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
The unit cell contains severely disordered diethylether molecules which have
been treated as a diffuse contribution to the overall scattering without
specific atom position by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         23245
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                9823
_reflns_number_total             23245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02934c.txt
_cod_data_source_block           TTF-DIQPO4
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112888