Encapsulation of trivalent phosphate anion within a rigidified π-stacked dimeric capsular assembly of tripodal receptor.
Dey, Sandeep Kumar; Das, Gopal; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12048–12051; doi:10.1039/c1dt11195g

data_7017367
_publ_section_title
;
 Encapsulation of trivalent phosphate anion within a rigidified \p-stacked
 dimeric capsular assembly of tripodal receptor.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12048
_journal_page_last               12051
_journal_paper_doi               10.1039/c1dt11195g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'2(C27 H30 N10 O6 S3), 3(C16 H36 N), 2(C2 H3 N), O4 P'
_chemical_formula_sum            'C106 H174 N25 O16 P S6'
_chemical_formula_weight         2278.09
_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
_cell_angle_alpha                103.421(4)
_cell_angle_beta                 93.523(5)
_cell_angle_gamma                92.808(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5840(7)
_cell_length_b                   16.0821(8)
_cell_length_c                   28.9547(15)
_cell_measurement_reflns_used    2961
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      3.27
_cell_volume                     6128.0(6)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and onega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.1784
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            92714
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         29779
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                24513
_reflns_number_total             29779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11195g.txt
_cod_data_source_block           Thiourea-PO4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017367