A helix-turn-helix supersecondary structure based on oligo(phenanthroline dicarboxamide)s.
Hu, Hai-Yu; Xiang, Jun-Feng; Yang, Yong; Chen, Chuan-Feng; Organic letters 10 (2008) 69–72; doi:10.1021/ol702720q

data_1504498
_publ_section_title
;
 A helix-turn-helix supersecondary structure based on oligo(phenanthroline
 dicarboxamide)s.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              69
_journal_page_last               72
_journal_paper_doi               10.1021/ol702720q
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C144 H148 Cl2 N16 O21'
_chemical_formula_sum            'C144 H148 Cl2 N16 O21'
_chemical_formula_weight         2509.68
_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                85.308(10)
_cell_angle_beta                 77.267(9)
_cell_angle_gamma                70.020(10)
_cell_formula_units_Z            2
_cell_length_a                   18.171(3)
_cell_length_b                   18.429(3)
_cell_length_c                   22.747(5)
_cell_measurement_reflns_used    13106
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.4
_cell_volume                     6983(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69386
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' '
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0115(18)
_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   1.462
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1649
_refine_ls_number_reflns         24500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.462
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3476
_refine_ls_wR_factor_ref         0.3774
_reflns_number_gt                17506
_reflns_number_total             24500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol702720q-file002.cif
_cod_data_source_block           shelxl
_cod_database_code               1504498