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_4115409
_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         'C32 H42 Fe N4 O8 '
_chemical_formula_sum            'C32 H42 Fe N4 O8'
_chemical_formula_weight         666.55
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      80
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.573(2)
_cell_length_b                   14.5731
_cell_length_c                   14.953(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.5
_cell_volume                     3175.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2039
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.98
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.0055(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   3.036
_refine_ls_number_parameters     208
_refine_ls_number_reflns         986
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          1.9640
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0365
_reflns_number_gt                986
_reflns_number_total             1895
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja002869n_1.cif
_cod_data_source_block           2
_cod_original_cell_volume        3175.7(8)
_cod_original_sg_symbol_H-M      'I 41 '
_cod_original_formula_sum        'C32 H42 Fe N4 O8 '
_cod_database_code               4115409