Synthesis, Structure, and Binding Property of Pentiptycene-Based Rigid Tweezer-like Molecules
Jing Cao; Xiao-Zhang Zhu; Chuan-Feng Chen; Journal of Organic Chemistry 75 (2010) 7420–7423; doi:10.1021/jo101313w

data_4025758
_publ_section_title
;
 Synthesis, Structure, and Binding Property of Pentiptycene-Based Rigid
 Tweezer-like Molecules
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7420
_journal_page_last               7423
_journal_paper_doi               10.1021/jo101313w
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C52 H38 N4 O4'
_chemical_formula_sum            'C52 H38 N4 O4'
_chemical_formula_weight         782.86
_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                72.708(11)
_cell_angle_beta                 86.307(12)
_cell_angle_gamma                87.862(13)
_cell_formula_units_Z            2
_cell_length_a                   9.780(4)
_cell_length_b                   14.434(4)
_cell_length_c                   21.796(7)
_cell_measurement_reflns_used    428
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     2931.1(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30709
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10620
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0891
_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^)+(0.1257P)^2^+1.4370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                7300
_reflns_number_total             10620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101313w_si_002.cif
_cod_data_source_block           sa880
_cod_database_code               4025758