Solvent-mediated self-association of a Horning-crown macrocycle
Higham, Luke T.; Kreher, Ulf P.; Mulder, Roger J.; Strauss, Christopher R.; Scott, Janet L.; Chemical Communications  (2004) 2264–2265; doi:10.1039/b408814j

data_7111406
_publ_section_title
;
 Solvent-mediated self-association of a Horning-crown macrocycle
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2264
_journal_page_last               2265
_journal_paper_doi               10.1039/b408814j
_journal_year                    2004
_chemical_formula_moiety         '(C44 H40 O6).(C1 H2 Cl2)'
_chemical_formula_sum            'C45 H42 Cl2 O6'
_chemical_formula_weight         749.69
_chemical_name_systematic
;
3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo
[25.3.1.112,16]dotriaconta-1(30),3,9,12,14,16(32),18,24,27(31),
28-decaene-31,32-diol dichloromethane solvate
;
_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                82.2290(10)
_cell_angle_beta                 71.5970(10)
_cell_angle_gamma                81.0800(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7695(2)
_cell_length_b                   12.4730(2)
_cell_length_c                   14.8399(4)
_cell_measurement_temperature    123(2)
_cell_volume                     1860.66(7)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8882
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.225
_exptl_crystal_colour            colouless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                5024
_reflns_number_total             8882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b408814jsup1.cif
_cod_data_source_block           1_dichloromethane_solvate
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111406