#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/75/4077537.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4077537
loop_
_publ_author_name
'Shafir, Alexandr'
'Power, Maurice P.'
'Whitener, Glenn D.'
'Arnold, John'
_publ_contact_author
;
    John Arnold
 Dept of Chemistry, UC Berkeley, Berkeley, CA 94720-1460
;
_publ_section_title
;
 Synthesis, Structure, and Properties of 1,1‘-Diamino- and
 1,1‘-Diazidoferrocene
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3978
_journal_paper_doi               10.1021/om0004085
_journal_volume                  19
_journal_year                    2000
_chemical_formula_moiety         'C10 H8 Fe N6 '
_chemical_formula_sum            'C10 H8 Fe N6'
_chemical_formula_weight         268.06
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Fri May 19 13:38:10 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 90.000(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            16
_cell_length_a                   9.0587(2)
_cell_length_b                   9.0587(2)
_cell_length_c                   50.2953(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    161.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4127.23(14)
_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
_diffrn_ambient_temperature      161.2
_diffrn_measurement_device       SMART
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            20216
_diffrn_reflns_theta_max         26.24
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            golden-yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       flakes
_exptl_crystal_F_000             2176.00
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         1800
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0354
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0450
_reflns_number_observed          1800
_reflns_number_total             4383
_reflns_observed_criterion       'I > 3.00 sigma'
_cod_data_source_file            om0004085.cif
_cod_data_source_block           alex's_ferrocene_diazide
_cod_original_cell_volume        4127.2(1)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C10 H8 Fe N6 '
_cod_database_code               4077537
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
'1/2-x,1/2+y,   +z'
'   +x,1/2-y,1/2+z'
'1/2+x,   +y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Fe(1) 0.55480(10) 0.6428(1) 0.06177(1) 0.02 Uij
Fe(2) 0.5516(1) 0.3641(1) 0.19162(1) 0.01 Uij
N(1) 0.3077(6) 0.4360(7) 0.0389(1) 0.02 Uij
N(2) 0.1954(6) 0.5066(7) 0.0334(1) 0.02 Uij
N(3) 0.0821(6) 0.5574(9) 0.0295(2) 0.04 Uij
N(4) 0.2995(6) 0.5663(7) 0.1018(1) 0.02 Uij
N(5) 0.1842(6) 0.6347(7) 0.09604(10) 0.02 Uij
N(6) 0.0709(6) 0.6837(8) 0.0919(1) 0.04 Uij
N(7) 0.3026(5) 0.2939(6) 0.1501(1) 0.02 Uij
N(8) 0.1917(6) 0.3752(7) 0.1499(1) 0.02 Uij
N(9) 0.0826(5) 0.4339(8) 0.1495(1) 0.03 Uij
N(10) 0.2967(5) 0.1666(6) 0.2141(1) 0.02 Uij
N(11) 0.1836(6) 0.2430(6) 0.2117(1) 0.02 Uij
N(12) 0.0711(6) 0.2978(8) 0.2094(1) 0.03 Uij
C(1) 0.4445(8) 0.5140(7) 0.0351(1) 0.02 Uij
C(2) 0.5831(6) 0.4491(8) 0.0408(1) 0.02 Uij
C(3) 0.6906(7) 0.5557(9) 0.0335(1) 0.02 Uij
C(4) 0.6200(7) 0.6846(8) 0.0234(1) 0.02 Uij
C(5) 0.4639(7) 0.6598(8) 0.0243(1) 0.02 Uij
C(6) 0.4319(7) 0.6478(8) 0.0964(1) 0.02 Uij
C(7) 0.4495(8) 0.7899(8) 0.0860(1) 0.02 Uij
C(8) 0.6026(7) 0.8230(8) 0.0850(1) 0.03 Uij
C(9) 0.6790(7) 0.6990(9) 0.0939(1) 0.02 Uij
C(10) 0.5759(7) 0.5867(8) 0.1012(1) 0.02 Uij
C(11) 0.4389(7) 0.3671(7) 0.1562(1) 0.01 Uij
C(12) 0.5776(7) 0.2965(8) 0.1529(1) 0.02 Uij
C(13) 0.6870(7) 0.4015(8) 0.1598(1) 0.02 Uij
C(14) 0.6160(6) 0.5347(8) 0.1677(1) 0.02 Uij
C(15) 0.4597(8) 0.5122(7) 0.1654(1) 0.02 Uij
C(16) 0.4302(7) 0.2448(8) 0.2188(1) 0.02 Uij
C(17) 0.5727(7) 0.1783(8) 0.2149(1) 0.02 Uij
C(18) 0.6791(7) 0.2883(8) 0.2224(1) 0.02 Uij
C(19) 0.6043(7) 0.4192(8) 0.2297(1) 0.02 Uij
C(20) 0.4504(7) 0.3923(7) 0.2275(1) 0.02 Uij
H(1) 0.38 0.58 0.17 0.02 Uij
H(2) 0.66 0.62 0.17 0.02 Uij
H(3) 0.79 0.39 0.16 0.03 Uij
H(4) 0.59 0.20 0.15 0.02 Uij
H(5) 0.60 0.49 0.11 0.02 Uij
H(6) 0.78 0.69 0.09 0.03 Uij
H(7) 0.80 0.54 0.04 0.02 Uij
H(8) 0.37 0.86 0.08 0.02 Uij
H(9) 0.65 0.51 0.24 0.02 Uij
H(10) 0.59 0.08 0.21 0.02 Uij
H(11) 0.60 0.35 0.05 0.02 Uij
H(12) 0.67 0.77 0.02 0.02 Uij
H(13) 0.39 0.73 0.02 0.02 Uij
H(14) 0.65 0.91 0.08 0.03 Uij
H(15) 0.78 0.28 0.22 0.03 Uij
H(16) 0.37 0.46 0.23 0.03 Uij
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 160 0.003 0.002 'International Tables'
H 0 128 0.000 0.000 'International Tables'
Fe 0 16 0.346 0.844 'International Tables'
N 0 96 0.006 0.003 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) Fe(1) C(2) 40.4(3) yes
C(1) Fe(1) C(3) 67.4(3) yes
C(1) Fe(1) C(4) 68.2(3) yes
C(1) Fe(1) C(5) 41.1(3) yes
C(1) Fe(1) C(6) 107.7(3) yes
C(1) Fe(1) C(7) 122.5(3) yes
C(1) Fe(1) C(8) 158.8(3) yes
C(1) Fe(1) C(9) 159.5(3) yes
C(1) Fe(1) C(10) 122.6(3) yes
C(2) Fe(1) C(3) 40.5(3) yes
C(2) Fe(1) C(4) 69.0(3) yes
C(2) Fe(1) C(5) 69.3(3) yes
C(2) Fe(1) C(6) 121.0(3) yes
C(2) Fe(1) C(7) 156.6(3) yes
C(2) Fe(1) C(8) 160.1(3) yes
C(2) Fe(1) C(9) 123.4(3) yes
C(2) Fe(1) C(10) 105.7(3) yes
C(3) Fe(1) C(4) 40.8(3) yes
C(3) Fe(1) C(5) 68.5(3) yes
C(3) Fe(1) C(6) 157.0(3) yes
C(3) Fe(1) C(7) 161.9(3) yes
C(3) Fe(1) C(8) 125.2(3) yes
C(3) Fe(1) C(9) 108.5(3) yes
C(3) Fe(1) C(10) 121.3(3) yes
C(4) Fe(1) C(5) 40.7(2) yes
C(4) Fe(1) C(6) 160.5(3) yes
C(4) Fe(1) C(7) 125.1(3) yes
C(4) Fe(1) C(8) 109.1(3) yes
C(4) Fe(1) C(9) 122.8(3) yes
C(4) Fe(1) C(10) 157.7(3) yes
C(5) Fe(1) C(6) 123.6(3) yes
C(5) Fe(1) C(7) 108.1(2) yes
C(5) Fe(1) C(8) 123.0(3) yes
C(5) Fe(1) C(9) 158.2(3) yes
C(5) Fe(1) C(10) 159.6(3) yes
C(6) Fe(1) C(7) 39.8(3) yes
C(6) Fe(1) C(8) 67.5(3) yes
C(6) Fe(1) C(9) 67.8(2) yes
C(6) Fe(1) C(10) 40.8(2) yes
C(7) Fe(1) C(8) 40.6(3) yes
C(7) Fe(1) C(9) 67.7(3) yes
C(7) Fe(1) C(10) 68.2(3) yes
C(8) Fe(1) C(9) 39.9(3) yes
C(8) Fe(1) C(10) 68.2(3) yes
C(9) Fe(1) C(10) 40.9(3) yes
C(11) Fe(2) C(12) 40.4(3) yes
C(11) Fe(2) C(13) 67.5(2) yes
C(11) Fe(2) C(14) 67.7(3) yes
C(11) Fe(2) C(15) 40.0(3) yes
C(11) Fe(2) C(16) 108.5(3) yes
C(11) Fe(2) C(17) 123.3(3) yes
C(11) Fe(2) C(18) 160.0(3) yes
C(11) Fe(2) C(19) 158.4(3) yes
C(11) Fe(2) C(20) 122.9(3) yes
C(12) Fe(2) C(13) 40.5(3) yes
C(12) Fe(2) C(14) 68.6(3) yes
C(12) Fe(2) C(15) 68.5(3) yes
C(12) Fe(2) C(16) 122.3(3) yes
C(12) Fe(2) C(17) 106.5(3) yes
C(12) Fe(2) C(18) 123.5(3) yes
C(12) Fe(2) C(19) 159.7(3) yes
C(12) Fe(2) C(20) 158.0(3) yes
C(13) Fe(2) C(14) 40.7(3) yes
C(13) Fe(2) C(15) 68.5(3) yes
C(13) Fe(2) C(16) 157.9(3) yes
C(13) Fe(2) C(17) 121.6(3) yes
C(13) Fe(2) C(18) 108.0(3) yes
C(13) Fe(2) C(19) 123.7(2) yes
C(13) Fe(2) C(20) 160.2(3) yes
C(14) Fe(2) C(15) 41.0(2) yes
C(14) Fe(2) C(16) 160.0(3) yes
C(14) Fe(2) C(17) 157.9(2) yes
C(14) Fe(2) C(18) 122.5(3) yes
C(14) Fe(2) C(19) 107.6(3) yes
C(14) Fe(2) C(20) 123.7(3) yes
C(15) Fe(2) C(16) 123.5(3) yes
C(15) Fe(2) C(17) 159.2(3) yes
C(15) Fe(2) C(18) 158.5(3) yes
C(15) Fe(2) C(19) 122.6(3) yes
C(15) Fe(2) C(20) 107.7(3) yes
C(16) Fe(2) C(17) 40.9(3) yes
C(16) Fe(2) C(18) 67.9(2) yes
C(16) Fe(2) C(19) 68.2(3) yes
C(16) Fe(2) C(20) 40.4(3) yes
C(17) Fe(2) C(18) 40.9(3) yes
C(17) Fe(2) C(19) 69.1(3) yes
C(17) Fe(2) C(20) 69.0(2) yes
C(18) Fe(2) C(19) 40.5(3) yes
C(18) Fe(2) C(20) 68.1(3) yes
C(19) Fe(2) C(20) 40.8(3) yes
N(2) N(1) C(1) 115.2(6) yes
N(1) N(2) N(3) 171.5(7) yes
N(5) N(4) C(6) 113.5(6) yes
N(4) N(5) N(6) 172.2(7) yes
N(8) N(7) C(11) 115.0(6) yes
N(7) N(8) N(9) 172.0(7) yes
N(11) N(10) C(16) 116.1(5) yes
N(10) N(11) N(12) 172.0(7) yes
Fe(1) C(1) N(1) 127.9(4) yes
Fe(1) C(1) C(2) 70.7(4) yes
Fe(1) C(1) C(5) 70.4(4) yes
N(1) C(1) C(2) 122.2(6) yes
N(1) C(1) C(5) 127.3(7) yes
C(2) C(1) C(5) 110.5(6) yes
Fe(1) C(2) C(1) 69.0(4) yes
Fe(1) C(2) C(3) 68.8(4) yes
C(1) C(2) C(3) 105.9(6) yes
Fe(1) C(3) C(2) 70.7(4) yes
Fe(1) C(3) C(4) 70.3(4) yes
C(2) C(3) C(4) 110.0(5) yes
Fe(1) C(4) C(3) 68.9(4) yes
Fe(1) C(4) C(5) 70.0(4) yes
C(3) C(4) C(5) 107.6(6) yes
Fe(1) C(5) C(1) 68.5(3) yes
Fe(1) C(5) C(4) 69.3(4) yes
C(1) C(5) C(4) 106.0(6) yes
Fe(1) C(6) N(4) 126.7(4) yes
Fe(1) C(6) C(7) 69.1(3) yes
Fe(1) C(6) C(10) 69.1(3) yes
N(4) C(6) C(7) 129.8(6) yes
N(4) C(6) C(10) 122.0(6) yes
C(7) C(6) C(10) 108.2(6) yes
Fe(1) C(7) C(6) 71.2(4) yes
Fe(1) C(7) C(8) 70.1(4) yes
C(6) C(7) C(8) 108.6(6) yes
Fe(1) C(8) C(7) 69.3(4) yes
Fe(1) C(8) C(9) 69.3(4) yes
C(7) C(8) C(9) 107.6(6) yes
Fe(1) C(9) C(8) 70.8(4) yes
Fe(1) C(9) C(10) 70.3(3) yes
C(8) C(9) C(10) 109.3(6) yes
Fe(1) C(10) C(6) 70.2(3) yes
Fe(1) C(10) C(9) 68.8(3) yes
C(6) C(10) C(9) 106.1(6) yes
Fe(2) C(11) N(7) 127.2(4) yes
Fe(2) C(11) C(12) 69.8(4) yes
Fe(2) C(11) C(15) 70.1(3) yes
N(7) C(11) C(12) 121.9(6) yes
N(7) C(11) C(15) 128.1(6) yes
C(12) C(11) C(15) 109.9(6) yes
Fe(2) C(12) C(11) 69.9(3) yes
Fe(2) C(12) C(13) 69.4(4) yes
C(11) C(12) C(13) 106.8(6) yes
Fe(2) C(13) C(12) 70.1(4) yes
Fe(2) C(13) C(14) 69.6(4) yes
C(12) C(13) C(14) 108.7(5) yes
Fe(2) C(14) C(13) 69.7(4) yes
Fe(2) C(14) C(15) 70.0(4) yes
C(13) C(14) C(15) 107.7(6) yes
Fe(2) C(15) C(11) 69.9(3) yes
Fe(2) C(15) C(14) 69.0(4) yes
C(11) C(15) C(14) 106.9(6) yes
Fe(2) C(16) N(10) 127.1(5) yes
Fe(2) C(16) C(17) 69.4(4) yes
Fe(2) C(16) C(20) 69.0(4) yes
N(10) C(16) C(17) 122.1(6) yes
N(10) C(16) C(20) 129.1(6) yes
C(17) C(16) C(20) 108.8(6) yes
Fe(2) C(17) C(16) 69.7(4) yes
Fe(2) C(17) C(18) 69.3(4) yes
C(16) C(17) C(18) 105.9(6) yes
Fe(2) C(18) C(17) 69.8(4) yes
Fe(2) C(18) C(19) 69.2(4) yes
C(17) C(18) C(19) 109.2(6) yes
Fe(2) C(19) C(18) 70.4(4) yes
Fe(2) C(19) C(20) 69.8(4) yes
C(18) C(19) C(20) 107.9(6) yes
Fe(2) C(20) C(16) 70.6(4) yes
Fe(2) C(20) C(19) 69.5(4) yes
C(16) C(20) C(19) 108.2(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) C(1) 2.040(7) yes
Fe(1) C(2) 2.062(7) yes
Fe(1) C(3) 2.038(6) yes
Fe(1) C(4) 2.055(6) yes
Fe(1) C(5) 2.065(6) yes
Fe(1) C(6) 2.070(6) yes
Fe(1) C(7) 2.043(6) yes
Fe(1) C(8) 2.053(7) yes
Fe(1) C(9) 2.035(6) yes
Fe(1) C(10) 2.055(6) yes
Fe(2) C(11) 2.056(6) yes
Fe(2) C(12) 2.054(6) yes
Fe(2) C(13) 2.045(6) yes
Fe(2) C(14) 2.044(7) yes
Fe(2) C(15) 2.057(6) yes
Fe(2) C(16) 2.062(7) yes
Fe(2) C(17) 2.058(7) yes
Fe(2) C(18) 2.052(6) yes
Fe(2) C(19) 2.036(6) yes
Fe(2) C(20) 2.041(6) yes
N(1) N(2) 1.233(7) yes
N(1) C(1) 1.440(9) yes
N(2) N(3) 1.142(8) yes
N(4) N(5) 1.249(7) yes
N(4) C(6) 1.434(8) yes
N(5) N(6) 1.137(7) yes
N(7) N(8) 1.246(7) yes
N(7) C(11) 1.434(8) yes
N(8) N(9) 1.122(7) yes
N(10) N(11) 1.242(7) yes
N(10) C(16) 1.422(8) yes
N(11) N(12) 1.139(7) yes
C(1) C(2) 1.416(9) yes
C(1) C(5) 1.440(9) yes
C(2) C(3) 1.419(9) yes
C(3) C(4) 1.427(10) yes
C(4) C(5) 1.433(8) yes
C(6) C(7) 1.399(9) yes
C(6) C(10) 1.437(9) yes
C(7) C(8) 1.420(9) yes
C(8) C(9) 1.39(1) yes
C(9) C(10) 1.428(9) yes
C(11) C(12) 1.419(9) yes
C(11) C(15) 1.407(9) yes
C(12) C(13) 1.418(9) yes
C(13) C(14) 1.423(9) yes
C(14) C(15) 1.435(8) yes
C(16) C(17) 1.439(9) yes
C(16) C(20) 1.418(9) yes
C(17) C(18) 1.437(9) yes
C(18) C(19) 1.413(9) yes
C(19) C(20) 1.420(9) yes
