Rational Design of Chiral Nanostructures from Self-Assembly of a Ferrocene-Modified Dipeptide.
Wang, Yuefei; Qi, Wei; Huang, Renliang; Yang, Xuejiao; Wang, Mengfan; Su, Rongxin; He, Zhimin; Journal of the American Chemical Society 137 (2015) 7869–7880; doi:10.1021/jacs.5b03925

data_4123808
_publ_section_title
;
 Rational Design of Chiral Nanostructures from Self-Assembly of a
 Ferrocene-Modified Dipeptide.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7869
_journal_page_last               7880
_journal_paper_doi               10.1021/jacs.5b03925
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C29 H27 Fe N2 O4, C29 H27 Fe N2 O3.02, 0.98(O), C4 H12 N2, H2 O'
_chemical_formula_sum            'C62 H68 Fe2 N6 O9'
_chemical_formula_weight         1152.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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;
Olex2 1.2-beta
(compiled 2015.01.09 svn.r3130 for OlexSys, GUI svn.r4998)
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_cell_measurement_reflns_used    14263
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;
????
;
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;
scan:
    Number of images: 180
               Slice: -110.0000 - 70.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.0907
              2theta: -20.0821
scan:
    Number of images: 150
               Slice: -110.0000 - 40.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.0907
              2theta: -20.0821
scan:
    Number of images: 100
               Slice: -110.0000 - -10.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 45.0907
              2theta: -20.0821
;
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
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_diffrn_radiation_detector       CCD
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_min  0.8436
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.632
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.078(19)
_refine_ls_extinction_coef       0.00040(15)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+1.8183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                10535
_reflns_number_total             12821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b03925_si_002.cif
_cod_data_source_block           Fc-FF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123808.cif.
;
_cod_original_cell_volume        7268(3)
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_olex2_submission_special_instructions 'No special instructions were received'