An Amide-Linked Ferrocene Dimer, [(CH3CONHC5H4)Fe(C5H4CONHC5H4)Fe(C5H4CONHCH3)]. Formation of Inter- and Intramolecular NH. . .OC Hydrogen Bonds
Taka-aki Okamura; Keiko Sakauye; Norikazu Ueyama; Akira Nakamura; Inorganic Chemistry 37 (1998) 6731–6736; doi:10.1021/ic9806939

data_4323254
_publ_contact_author_address
;
Department of Macromolecular Science
Graduate School of Science
Osaka University
Toyonaka
Osaka 560-0043
Japan
;
_publ_contact_author_email       ' ueyama@chem.sci.osaka-u.ac.jp '
_publ_contact_author_fax         '+81-6-850-5451 '
_publ_contact_author_name        ' Norikazu Ueyama'
_publ_contact_author_phone       ' +81-6-850-5474 '
_publ_section_title
;
 An Amide-Linked Ferrocene Dimer,
 [(CH3CONHC5H4)Fe(C5H4CONHC5H4)Fe(C5H4CONHCH3)]. Formation of Inter- and
 Intramolecular NH. . .OC Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6731
_journal_page_last               6736
_journal_paper_doi               10.1021/ic9806939
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C26.5 H27.5 Fe2 N3.5 O3'
_chemical_formula_weight         554.72
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             'Mon Jun 15 22:25:23 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.467(4)
_cell_length_b                   14.048(4)
_cell_length_c                   23.400(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.6
_cell_volume                     2454.6(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05282
_diffrn_orient_matrix_UB_12      -0.06501
_diffrn_orient_matrix_UB_13      0.00435
_diffrn_orient_matrix_UB_21      -0.01831
_diffrn_orient_matrix_UB_22      -0.01194
_diffrn_orient_matrix_UB_23      -0.04172
_diffrn_orient_matrix_UB_31      0.12170
_diffrn_orient_matrix_UB_32      0.02642
_diffrn_orient_matrix_UB_33      -0.00816
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.129
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        1.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       0.001(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     309
_refine_ls_number_reflns         1621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.6650
_refine_ls_shift/su_mean         0.1210
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00490|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                1621
_reflns_number_total             0
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic9806939.cif
_cod_data_source_block           '[(CH3CONHC5H4)Fe(C5H4CONHC'
_cod_original_cell_volume        2454(1)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C26.50 H27.50 Fe2 N3.50 O3 '
_cod_database_code               4323254