Solid-state caging of 1,10-phenanthroline pi-pi stacked dimers by calix[4]arene dihydroxyphosphonic acid.
Lazar, Adina N; Navaza, Alda; Coleman, Anthony W; Chemical communications (Cambridge, England)  (2004) 1052–1053; doi:10.1039/b315600c

data_7102603
_publ_section_title
;
 Solid-state caging of 1,10-phenanthroline pi-pi stacked dimers by
 calix[4]arene dihydroxyphosphonic acid.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1052
_journal_page_last               1053
_journal_paper_doi               10.1039/b315600c
_journal_year                    2004
_chemical_formula_moiety         (C28H25O10P2)(C12H9N2)3H2O
_chemical_formula_sum            'C40 H40 N2 O13 P2'
_chemical_formula_weight         818.71
_chemical_name_common
'calix(4)arene dihydroxyphosphonic acid phenanthroline'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 120.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.833(7)
_cell_length_b                   10.774(2)
_cell_length_c                   22.352(5)
_cell_measurement_temperature    123(2)
_cell_volume                     7618(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.1219
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11990
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                3052
_reflns_number_total             6435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315600c.txt
_cod_data_source_block           C4diPPhnanthroline
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7102603