Modulation and binding properties of extended glycoluril molecular clips
Polavarapu, Prasad; Melander, Helena; Langer, Vratislav; Gogoll, Adolf; Grennberg, Helena; New Journal of Chemistry 32 (2008) 643–; doi:10.1039/b715208f

data_7051831
_publ_section_title
;
 Modulation and binding properties of extended glycoluril molecular
 clips
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              643
_journal_paper_doi               10.1039/b715208f
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety
'C60 H42 N8 O6, F6 P, H4 N, 3 C H Cl3, 2C H4 O'
_chemical_formula_sum            'C65 H57 Cl9 F6 N9 O8 P'
_chemical_formula_weight         1556.22
_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
_cell_angle_alpha                95.400(1)
_cell_angle_beta                 97.683(1)
_cell_angle_gamma                91.180(1)
_cell_formula_units_Z            2
_cell_length_a                   13.8819(8)
_cell_length_b                   15.8365(9)
_cell_length_c                   16.0976(9)
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.09
_cell_volume                     3489.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) & SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 2003)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27665
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.5733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
3 CCl~3~H and 2 CH~3~OH per asymmetric unit were squeezes out by PLATON
due to their disorder.
;
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12942
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+0.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                9601
_reflns_number_total             12942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715208f.txt
_cod_data_source_block           bs
_cod_database_code               7051831