Probing the Dynamic Environment-Associated Conformational Conversion from Secondary to Supersecondary Structures in Oligo(phenanthroline dicarboxamide)s
Hai-Yu Hu; Wei Xue; Zhi-Qiang Hu; Jun-Feng Xiang; Chuan-Feng Chen; Sheng-Gui He; Journal of Organic Chemistry 74 (2009) 4949–4957; doi:10.1021/jo900647d

data_4024637
_publ_section_title
;
Probing the Dynamic Environment-Associated Conformational Conversion from
Secondary to Supersecondary Structures in Oligo(phenanthroline
dicarboxamide)s
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4949
_journal_page_last               4957
_journal_paper_doi               10.1021/jo900647d
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C96 H106 N12 O14'
_chemical_formula_sum            'C96 H106 N12 O14'
_chemical_formula_weight         1651.93
_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                111.151(9)
_cell_angle_beta                 96.563(11)
_cell_angle_gamma                103.945(9)
_cell_formula_units_Z            2
_cell_length_a                   13.387(2)
_cell_length_b                   17.522(2)
_cell_length_c                   23.044(3)
_cell_measurement_reflns_used    6539
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     4770.2(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48189
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.059(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   1.585
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         16754
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.594
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.1343
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_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          0.4111
_refine_ls_wR_factor_ref         0.4329
_reflns_number_gt                11605
_reflns_number_total             16754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo900647d_si_002.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024637