Chirality Organization of Ferrocenes Bearing Podand Dipeptide Chains: Synthesis and Structural Characterization
Toshiyuki Moriuchi; Akihiro Nomoto; Kazuhiro Yoshida; Akiya Ogawa; Toshikazu Hirao; Journal of the American Chemical Society 123 (2001) 68–75; doi:10.1021/ja002869n

data_4115411
_publ_contact_author_address
;
Department of Applied Chemistry, Faculty of Engineering, Osaka University, 
Suita, Osaka 565-0871, Japan
;
_publ_contact_author_email       ' hirao@ap.chem.eng.osaka-u.ac.jp '
_publ_contact_author_fax         ' +81-6-6879-7415 '
_publ_contact_author_name        ' Toshikazu Hirao'
_publ_contact_author_phone       ' +81-6-6879-7413 '
_publ_section_title
;
 Chirality Organization of Ferrocenes Bearing Podand Dipeptide Chains:
 Synthesis and Structural Characterization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              68
_journal_page_last               75
_journal_paper_doi               10.1021/ja002869n
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C38 H42 Fe N4 O8 '
_chemical_formula_sum            'C38 H42 Fe N4 O8'
_chemical_formula_weight         738.62
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8188(7)
_cell_length_b                   21.434(1)
_cell_length_c                   16.306(1)
_cell_measurement_reflns_used    17298
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3781.2(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    directMethod
_diffrn_detector_area_resol_mean inf
_diffrn_measured_fraction_theta_full 1.0008
_diffrn_measured_fraction_theta_max 1.0008
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17508
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     239
_refine_ls_number_reflns         1076
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          2.1404
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1076
_reflns_number_total             2416
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja002869n_3.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2 2 21 '
_cod_original_formula_sum        'C38 H42 Fe N4 O8 '
_cod_database_code               4115411