Structural Characterization of Crystalline Ternary Inclusion Compounds at the Air-Water Interface
David J. Plaut; Stephen M. Martin; Kristian Kjaer; Markus J. Weygand; Meir Lahav; Leslie Leiserowitz; Isabelle Weissbuch; Michael D. Ward; Journal of the American Chemical Society 125 (2003) 15922–15934; doi:10.1021/ja0371404

data_4114516
_publ_section_title
;
 Structural Characterization of Crystalline Ternary Inclusion Compounds at
 the Air-Water Interface
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15922
_journal_page_last               15934
_journal_paper_doi               10.1021/ja0371404
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C18 H22'
_chemical_formula_sum            'C18 H22'
_chemical_formula_weight         238.36
_chemical_melting_point          304
_chemical_name_common            C6BP
_chemical_name_systematic        4-n-hexylbiphenyl
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.216(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.558(18)
_cell_length_b                   5.377(5)
_cell_length_c                   7.943(5)
_cell_measurement_reflns_used    3155
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      18.10
_cell_measurement_theta_min      3.02
_cell_volume                     1345.7(17)
_computing_cell_refinement       'KappaSmart (Bruker-2001)'
_computing_data_collection       'KappaSmart (Bruker-2001)'
_computing_data_reduction        'SAINT V6.35A (Bruker-2002)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker-2001)'
_computing_publication_material  'SHELXTL V6.12 (Bruker-2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker-2001)'
_computing_structure_solution    'SIR-97 (Altomare, et. al, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.718
_diffrn_measured_fraction_theta_max 0.718
_diffrn_measurement_device_type  'Bruker Kappa - SMART 6000'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         'APS synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.55940
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1462
_diffrn_reflns_theta_full        18.44
_diffrn_reflns_theta_max         18.44
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.044
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       Plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.013(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1462
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.1527
_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^)+(0.1124P)^2^+16.5968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3604
_refine_ls_wR_factor_ref         0.3801
_reflns_number_gt                1001
_reflns_number_total             1462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0371404si20030708_021230.cif
_cod_data_source_block           C6BP
_cod_original_cell_volume        1345.8(17)
_cod_database_code               4114516