Phenanthroline Dicarboxamide-Based Helical Foldamers: Stable Helical Structures in Methanol
Zhi-Qiang Hu; Hai-Yu Hu; Chuan-Feng Chen; Journal of Organic Chemistry 71 (2006) 1131–1138; doi:10.1021/jo052222r

data_4021455
_publ_section_title
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 Phenanthroline Dicarboxamide-Based Helical Foldamers:
 Stable Helical Structures in Methanol
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1131
_journal_page_last               1138
_journal_paper_doi               10.1021/jo052222r
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C63 H68 N9 O9.25'
_chemical_formula_weight         1099.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                117.658(4)
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_cell_length_b                   15.299(4)
_cell_length_c                   17.295(4)
_cell_measurement_reflns_used    2795
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.30
_cell_volume                     3080.1(12)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_number            15930
_diffrn_reflns_theta_full        25.01
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_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.842547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1166
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_exptl_crystal_size_mid          0.16
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_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.3150
_reflns_number_gt                4147
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo052222rsi20051026_120350.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4021455