# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ferrocene
_database_code_depnum_ccdc_archive 'CCDC 1039774'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.9252(13)
_cell_length_b                   7.6035(16)
_cell_length_c                   9.0354(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.165(5)
_cell_angle_gamma                90.00
_cell_volume                     406.44(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1402
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      27.61

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             192
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5441
_exptl_absorpt_correction_T_max  0.6268
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2895
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI'    0.0249
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         28.35
_reflns_number_total             1003
_reflns_number_gt                761
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0412P)²+0.0404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1003
_refine_ls_number_parameters     98
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.087(3) 0.3643(16) 0.6807(12) 0.057(2) Uani 0.309(7) 1 d PU A 1
H1 H -0.2122 0.3833 0.7364 0.069 Uiso 0.309(7) 1 calc PR A 1
C2 C 0.117(3) 0.447(2) 0.7060(16) 0.060(2) Uani 0.309(7) 1 d PU A 1
H2 H 0.1510 0.5309 0.7787 0.072 Uiso 0.309(7) 1 calc PR A 1
C3 C 0.2593(19) 0.3861(18) 0.6086(18) 0.064(2) Uani 0.309(7) 1 d PU A 1
H3 H 0.4081 0.4222 0.6009 0.076 Uiso 0.309(7) 1 calc PR A 1
C4 C 0.153(3) 0.2652(17) 0.5241(13) 0.059(2) Uani 0.309(7) 1 d PU A 1
H4 H 0.2202 0.2002 0.4515 0.071 Uiso 0.309(7) 1 calc PR A 1
C5 C -0.085(2) 0.2471(13) 0.5597(12) 0.055(2) Uani 0.309(7) 1 d PU A 1
H5 H -0.1997 0.1786 0.5155 0.066 Uiso 0.309(7) 1 calc PR A 1
C6 C 0.0503(11) 0.2372(6) 0.5191(6) 0.0607(14) Uani 0.691(7) 1 d PU A 2
H6 H 0.0113 0.1549 0.4460 0.073 Uiso 0.691(7) 1 calc PR A 2
C7 C -0.0904(9) 0.2990(8) 0.6313(8) 0.0721(17) Uani 0.691(7) 1 d PU A 2
H7 H -0.2377 0.2626 0.6446 0.087 Uiso 0.691(7) 1 calc PR A 2
C10 C 0.2593(8) 0.3245(6) 0.5401(5) 0.0501(10) Uani 0.691(7) 1 d PU A 2
H10 H 0.3839 0.3088 0.4833 0.060 Uiso 0.691(7) 1 calc PR A 2
C8 C 0.0318(12) 0.4250(9) 0.7191(7) 0.0659(16) Uani 0.691(7) 1 d PU A 2
H8 H -0.0205 0.4864 0.7994 0.079 Uiso 0.691(7) 1 calc PR A 2
C9 C 0.2476(11) 0.4397(7) 0.6618(5) 0.0559(12) Uani 0.691(7) 1 d PU A 2
H9 H 0.3631 0.5132 0.6983 0.067 Uiso 0.691(7) 1 calc PR A 2
Fe1 Fe 0.0000 0.5000 0.5000 0.04533(17) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(18) . ?
C1 C5 1.411(13) . ?
C1 Fe1 2.022(11) . ?
C2 C3 1.333(19) . ?
C2 Fe1 1.992(13) . ?
C3 C4 1.332(14) . ?
C3 Fe1 1.976(10) . ?
C4 C5 1.466(17) . ?
C4 Fe1 2.007(10) . ?
C5 Fe1 2.066(10) . ?
C6 C10 1.408(5) . ?
C6 C7 1.427(7) . ?
C6 Fe1 2.026(4) . ?
C7 C8 1.417(8) . ?
C7 Fe1 2.025(4) . ?
C10 C9 1.411(5) . ?
C10 Fe1 2.052(4) . ?
C8 C9 1.410(8) . ?
C8 Fe1 2.059(6) . ?
C9 Fe1 2.065(5) . ?
Fe1 C3 1.976(10) 3_566 ?
Fe1 C2 1.992(13) 3_566 ?
Fe1 C4 2.007(10) 3_566 ?
Fe1 C1 2.022(11) 3_566 ?
Fe1 C7 2.025(4) 3_566 ?
Fe1 C6 2.026(4) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 111.8(15) . . ?
C2 C1 Fe1 68.8(7) . . ?
C5 C1 Fe1 71.5(7) . . ?
C3 C2 C1 108.3(12) . . ?
C3 C2 Fe1 69.7(7) . . ?
C1 C2 Fe1 71.2(7) . . ?
C4 C3 C2 108.7(11) . . ?
C4 C3 Fe1 71.7(7) . . ?
C2 C3 Fe1 71.0(7) . . ?
C3 C4 C5 111.7(9) . . ?
C3 C4 Fe1 69.2(6) . . ?
C5 C4 Fe1 71.1(6) . . ?
C1 C5 C4 99.3(12) . . ?
C1 C5 Fe1 68.1(7) . . ?
C4 C5 Fe1 66.8(6) . . ?
C10 C6 C7 107.0(4) . . ?
C10 C6 Fe1 70.8(2) . . ?
C7 C6 Fe1 69.3(2) . . ?
C8 C7 C6 108.7(4) . . ?
C8 C7 Fe1 71.0(3) . . ?
C6 C7 Fe1 69.4(3) . . ?
C6 C10 C9 108.5(5) . . ?
C6 C10 Fe1 68.8(2) . . ?
C9 C10 Fe1 70.4(3) . . ?
C9 C8 C7 107.1(5) . . ?
C9 C8 Fe1 70.2(3) . . ?
C7 C8 Fe1 68.4(3) . . ?
C8 C9 C10 108.8(6) . . ?
C8 C9 Fe1 69.8(3) . . ?
C10 C9 Fe1 69.5(2) . . ?
C3 Fe1 C3 180.000(2) . 3_566 ?
C3 Fe1 C2 39.3(5) . . ?
C3 Fe1 C2 140.7(5) 3_566 . ?
C3 Fe1 C2 140.7(5) . 3_566 ?
C3 Fe1 C2 39.3(5) 3_566 3_566 ?
C2 Fe1 C2 180.000(2) . 3_566 ?
C3 Fe1 C4 39.1(4) . . ?
C3 Fe1 C4 140.9(4) 3_566 . ?
C2 Fe1 C4 65.6(6) . . ?
C2 Fe1 C4 114.4(6) 3_566 . ?
C3 Fe1 C4 140.9(4) . 3_566 ?
C3 Fe1 C4 39.1(4) 3_566 3_566 ?
C2 Fe1 C4 114.4(6) . 3_566 ?
C2 Fe1 C4 65.6(6) 3_566 3_566 ?
C4 Fe1 C4 180.000(4) . 3_566 ?
C3 Fe1 C1 66.5(6) . . ?
C3 Fe1 C1 113.5(6) 3_566 . ?
C2 Fe1 C1 40.0(5) . . ?
C2 Fe1 C1 140.0(5) 3_566 . ?
C4 Fe1 C1 65.9(5) . . ?
C4 Fe1 C1 114.1(5) 3_566 . ?
C3 Fe1 C1 113.5(6) . 3_566 ?
C3 Fe1 C1 66.5(6) 3_566 3_566 ?
C2 Fe1 C1 140.0(5) . 3_566 ?
C2 Fe1 C1 40.0(5) 3_566 3_566 ?
C4 Fe1 C1 114.1(5) . 3_566 ?
C4 Fe1 C1 65.9(5) 3_566 3_566 ?
C1 Fe1 C1 180.000(2) . 3_566 ?
C3 Fe1 C7 66.5(4) . . ?
C3 Fe1 C7 113.5(4) 3_566 . ?
C2 Fe1 C7 52.4(4) . . ?
C2 Fe1 C7 127.6(4) 3_566 . ?
C4 Fe1 C7 52.9(4) . . ?
C4 Fe1 C7 127.1(4) 3_566 . ?
C1 Fe1 C7 19.0(3) . . ?
C1 Fe1 C7 161.0(3) 3_566 . ?
C3 Fe1 C7 113.5(4) . 3_566 ?
C3 Fe1 C7 66.5(4) 3_566 3_566 ?
C2 Fe1 C7 127.6(4) . 3_566 ?
C2 Fe1 C7 52.4(4) 3_566 3_566 ?
C4 Fe1 C7 127.1(4) . 3_566 ?
C4 Fe1 C7 52.9(4) 3_566 3_566 ?
C1 Fe1 C7 161.0(3) . 3_566 ?
C1 Fe1 C7 19.0(3) 3_566 3_566 ?
C7 Fe1 C7 180.000(1) . 3_566 ?
C3 Fe1 C6 54.5(4) . . ?
C3 Fe1 C6 125.5(4) 3_566 . ?
C2 Fe1 C6 71.2(5) . . ?
C2 Fe1 C6 108.8(5) 3_566 . ?
C4 Fe1 C6 18.3(4) . . ?
C4 Fe1 C6 161.7(4) 3_566 . ?
C1 Fe1 C6 58.1(3) . . ?
C1 Fe1 C6 121.9(3) 3_566 . ?
C7 Fe1 C6 41.3(2) . . ?
C7 Fe1 C6 138.7(2) 3_566 . ?
C3 Fe1 C6 125.5(4) . 3_566 ?
C3 Fe1 C6 54.5(4) 3_566 3_566 ?
C2 Fe1 C6 108.8(5) . 3_566 ?
C2 Fe1 C6 71.2(5) 3_566 3_566 ?
C4 Fe1 C6 161.7(4) . 3_566 ?
C4 Fe1 C6 18.3(4) 3_566 3_566 ?
C1 Fe1 C6 121.9(3) . 3_566 ?
C1 Fe1 C6 58.1(3) 3_566 3_566 ?
C7 Fe1 C6 138.7(2) . 3_566 ?
C7 Fe1 C6 41.3(2) 3_566 3_566 ?
C6 Fe1 C6 180.000(1) . 3_566 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ferrocene_twin_mother
_database_code_depnum_ccdc_archive 'CCDC 1039775'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.934(2)
_cell_length_b                   7.607(3)
_cell_length_c                   9.038(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.232(7)
_cell_angle_gamma                90.00
_cell_volume                     407.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1199
_cell_measurement_theta_min      7.006
_cell_measurement_theta_max      53.298

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             192
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5160
_exptl_absorpt_correction_T_max  0.6183
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2680
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI'    0.0471
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         28.28
_reflns_number_total             977
_reflns_number_gt                720
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1174P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         977
_refine_ls_number_parameters     98
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1795
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.073(4) 0.374(2) 0.6850(16) 0.056(3) Uani 0.345(10) 1 d PU A 1
H1 H -0.1891 0.4040 0.7455 0.068 Uiso 0.345(10) 1 calc PR A 1
C2 C 0.155(4) 0.442(2) 0.6933(19) 0.060(3) Uani 0.345(10) 1 d PU A 1
H2 H 0.2178 0.5237 0.7601 0.072 Uiso 0.345(10) 1 calc PR A 1
C3 C 0.258(3) 0.358(2) 0.580(2) 0.058(2) Uani 0.345(10) 1 d PU A 1
H3 H 0.4079 0.3759 0.5579 0.069 Uiso 0.345(10) 1 calc PR A 1
C4 C 0.109(3) 0.242(3) 0.500(2) 0.051(3) Uani 0.345(10) 1 d PU A 1
H4 H 0.1372 0.1727 0.4179 0.062 Uiso 0.345(10) 1 calc PR A 1
C5 C -0.085(3) 0.2560(19) 0.5716(19) 0.051(3) Uani 0.345(10) 1 d PU A 1
H5 H -0.2143 0.1912 0.5456 0.061 Uiso 0.345(10) 1 calc PR A 1
C6 C 0.0367(17) 0.2390(14) 0.5312(11) 0.061(2) Uani 0.655(10) 1 d PU A 2
H6 H -0.0139 0.1531 0.4640 0.074 Uiso 0.655(10) 1 calc PR A 2
C7 C -0.0908(15) 0.3057(12) 0.6414(12) 0.062(2) Uani 0.655(10) 1 d PU A 2
H7 H -0.2380 0.2736 0.6595 0.074 Uiso 0.655(10) 1 calc PR A 2
C10 C 0.2494(17) 0.3153(11) 0.5328(8) 0.0557(17) Uani 0.655(10) 1 d PU A 2
H10 H 0.3631 0.2932 0.4685 0.067 Uiso 0.655(10) 1 calc PR A 2
C8 C 0.0404(17) 0.4304(11) 0.7211(7) 0.0531(17) Uani 0.655(10) 1 d PU A 2
H8 H -0.0028 0.4968 0.8011 0.064 Uiso 0.655(10) 1 calc PR A 2
C9 C 0.2559(14) 0.4354(11) 0.6546(8) 0.0502(16) Uani 0.655(10) 1 d PU A 2
H9 H 0.3784 0.5050 0.6858 0.060 Uiso 0.655(10) 1 calc PR A 2
Fe1 Fe 0.0000 0.5000 0.5000 0.0434(4) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.359(19) . ?
C1 C2 1.45(3) . ?
C1 Fe1 1.999(14) . ?
C2 C3 1.38(3) . ?
C2 Fe1 1.978(14) . ?
C3 C4 1.42(3) . ?
C3 Fe1 1.976(17) . ?
C4 C5 1.36(2) . ?
C4 Fe1 2.07(2) . ?
C5 Fe1 2.039(14) . ?
C6 C7 1.381(12) . ?
C6 C10 1.389(13) . ?
C6 Fe1 2.016(10) . ?
C7 C8 1.400(11) . ?
C7 Fe1 2.046(7) . ?
C10 C9 1.430(9) . ?
C10 Fe1 2.050(8) . ?
C8 C9 1.444(10) . ?
C8 Fe1 2.068(6) . ?
C9 Fe1 2.064(6) . ?
Fe1 C3 1.976(17) 3_566 ?
Fe1 C2 1.978(14) 3_566 ?
Fe1 C1 1.999(14) 3_566 ?
Fe1 C6 2.016(10) 3_566 ?
Fe1 C5 2.039(14) 3_566 ?
Fe1 C7 2.046(7) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 106.4(17) . . ?
C5 C1 Fe1 71.9(9) . . ?
C2 C1 Fe1 67.9(9) . . ?
C3 C2 C1 104.4(15) . . ?
C3 C2 Fe1 69.5(9) . . ?
C1 C2 Fe1 69.4(8) . . ?
C2 C3 C4 112.0(17) . . ?
C2 C3 Fe1 69.6(9) . . ?
C4 C3 Fe1 72.9(11) . . ?
C5 C4 C3 103.2(18) . . ?
C5 C4 Fe1 69.5(10) . . ?
C3 C4 Fe1 66.0(11) . . ?
C4 C5 C1 114(2) . . ?
C4 C5 Fe1 71.8(12) . . ?
C1 C5 Fe1 68.8(9) . . ?
C7 C6 C10 111.9(9) . . ?
C7 C6 Fe1 71.3(5) . . ?
C10 C6 Fe1 71.3(5) . . ?
C6 C7 C8 108.0(8) . . ?
C6 C7 Fe1 68.9(5) . . ?
C8 C7 Fe1 71.0(4) . . ?
C6 C10 C9 105.1(8) . . ?
C6 C10 Fe1 68.7(6) . . ?
C9 C10 Fe1 70.2(4) . . ?
C7 C8 C9 106.5(7) . . ?
C7 C8 Fe1 69.2(4) . . ?
C9 C8 Fe1 69.4(3) . . ?
C10 C9 C8 108.5(8) . . ?
C10 C9 Fe1 69.1(4) . . ?
C8 C9 Fe1 69.7(4) . . ?
C3 Fe1 C3 180.000(3) . 3_566 ?
C3 Fe1 C2 40.9(8) . . ?
C3 Fe1 C2 139.1(8) 3_566 . ?
C3 Fe1 C2 139.1(8) . 3_566 ?
C3 Fe1 C2 40.9(8) 3_566 3_566 ?
C2 Fe1 C2 180.000(3) . 3_566 ?
C3 Fe1 C1 111.5(8) . 3_566 ?
C3 Fe1 C1 68.5(8) 3_566 3_566 ?
C2 Fe1 C1 137.2(8) . 3_566 ?
C2 Fe1 C1 42.8(8) 3_566 3_566 ?
C3 Fe1 C1 68.5(8) . . ?
C3 Fe1 C1 111.5(8) 3_566 . ?
C2 Fe1 C1 42.8(8) . . ?
C2 Fe1 C1 137.2(8) 3_566 . ?
C1 Fe1 C1 180.000(5) 3_566 . ?
C3 Fe1 C6 131.6(6) . 3_566 ?
C3 Fe1 C6 48.4(6) 3_566 3_566 ?
C2 Fe1 C6 112.6(6) . 3_566 ?
C2 Fe1 C6 67.4(6) 3_566 3_566 ?
C1 Fe1 C6 55.6(5) 3_566 3_566 ?
C1 Fe1 C6 124.4(5) . 3_566 ?
C3 Fe1 C6 48.4(6) . . ?
C3 Fe1 C6 131.6(6) 3_566 . ?
C2 Fe1 C6 67.4(6) . . ?
C2 Fe1 C6 112.6(6) 3_566 . ?
C1 Fe1 C6 124.4(5) 3_566 . ?
C1 Fe1 C6 55.6(5) . . ?
C6 Fe1 C6 180.000(1) 3_566 . ?
C3 Fe1 C5 114.3(8) . 3_566 ?
C3 Fe1 C5 65.7(7) 3_566 3_566 ?
C2 Fe1 C5 111.9(7) . 3_566 ?
C2 Fe1 C5 68.1(7) 3_566 3_566 ?
C1 Fe1 C5 39.3(5) 3_566 3_566 ?
C1 Fe1 C5 140.7(5) . 3_566 ?
C6 Fe1 C5 23.9(5) 3_566 3_566 ?
C6 Fe1 C5 156.1(5) . 3_566 ?
C3 Fe1 C5 65.7(7) . . ?
C3 Fe1 C5 114.3(8) 3_566 . ?
C2 Fe1 C5 68.1(7) . . ?
C2 Fe1 C5 111.9(7) 3_566 . ?
C1 Fe1 C5 140.7(5) 3_566 . ?
C1 Fe1 C5 39.3(5) . . ?
C6 Fe1 C5 156.1(5) 3_566 . ?
C6 Fe1 C5 23.9(5) . . ?
C5 Fe1 C5 180.000(2) 3_566 . ?
C3 Fe1 C7 113.3(6) . 3_566 ?
C3 Fe1 C7 66.7(6) 3_566 3_566 ?
C2 Fe1 C7 126.0(6) . 3_566 ?
C2 Fe1 C7 54.0(6) 3_566 3_566 ?
C1 Fe1 C7 18.6(4) 3_566 3_566 ?
C1 Fe1 C7 161.4(4) . 3_566 ?
C6 Fe1 C7 39.8(3) 3_566 3_566 ?
C6 Fe1 C7 140.2(3) . 3_566 ?
C5 Fe1 C7 20.8(4) 3_566 3_566 ?
C5 Fe1 C7 159.2(4) . 3_566 ?
C3 Fe1 C7 66.7(6) . . ?
C3 Fe1 C7 113.3(6) 3_566 . ?
C2 Fe1 C7 54.0(6) . . ?
C2 Fe1 C7 126.0(6) 3_566 . ?
C1 Fe1 C7 161.4(4) 3_566 . ?
C1 Fe1 C7 18.6(4) . . ?
C6 Fe1 C7 140.2(3) 3_566 . ?
C6 Fe1 C7 39.8(3) . . ?
C5 Fe1 C7 159.2(4) 3_566 . ?
C5 Fe1 C7 20.8(4) . . ?
C7 Fe1 C7 180.0(4) 3_566 . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.113
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ferrocene_twin_daughter
_database_code_depnum_ccdc_archive 'CCDC 1039776'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.928(2)
_cell_length_b                   7.607(3)
_cell_length_c                   9.043(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.154(8)
_cell_angle_gamma                90.00
_cell_volume                     407.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1165
_cell_measurement_theta_min      7.002
_cell_measurement_theta_max      53.121

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             192
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5160
_exptl_absorpt_correction_T_max  0.6963
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2630
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI'    0.0497
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         28.34
_reflns_number_total             958
_reflns_number_gt                696
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.04(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         958
_refine_ls_number_parameters     99
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2340
_refine_ls_wR_factor_gt          0.2245
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.070(4) 0.377(3) 0.687(2) 0.057(3) Uani 0.345(11) 1 d PU A 1
H1 H -0.1855 0.4078 0.7471 0.068 Uiso 0.345(11) 1 calc PR A 1
C2 C 0.154(5) 0.446(3) 0.695(2) 0.062(3) Uani 0.345(11) 1 d PU A 1
H2 H 0.2141 0.5294 0.7611 0.074 Uiso 0.345(11) 1 calc PR A 1
C3 C 0.263(4) 0.358(3) 0.581(3) 0.060(3) Uani 0.345(11) 1 d PU A 1
H3 H 0.4134 0.3741 0.5594 0.073 Uiso 0.345(11) 1 calc PR A 1
C4 C 0.105(4) 0.241(3) 0.504(3) 0.054(3) Uani 0.345(11) 1 d PU A 1
H4 H 0.1311 0.1701 0.4233 0.064 Uiso 0.345(11) 1 calc PR A 1
C5 C -0.086(4) 0.257(2) 0.575(2) 0.053(3) Uani 0.345(11) 1 d PU A 1
H5 H -0.2167 0.1936 0.5500 0.064 Uiso 0.345(11) 1 calc PR A 1
C6 C 0.0310(19) 0.2396(17) 0.5289(14) 0.062(2) Uani 0.655(11) 1 d PU A 2
H6 H -0.0223 0.1570 0.4597 0.074 Uiso 0.655(11) 1 calc PR A 2
C7 C -0.0921(17) 0.3075(14) 0.6436(14) 0.061(2) Uani 0.655(11) 1 d PU A 2
H7 H -0.2385 0.2760 0.6646 0.074 Uiso 0.655(11) 1 calc PR A 2
C10 C 0.2484(19) 0.3156(12) 0.5344(10) 0.056(2) Uani 0.655(11) 1 d PU A 2
H10 H 0.3639 0.2922 0.4717 0.067 Uiso 0.655(11) 1 calc PR A 2
C8 C 0.042(2) 0.4295(13) 0.7200(9) 0.056(2) Uani 0.655(11) 1 d PU A 2
H8 H -0.0003 0.4964 0.8001 0.068 Uiso 0.655(11) 1 calc PR A 2
C9 C 0.2547(16) 0.4349(13) 0.6548(10) 0.0516(19) Uani 0.655(11) 1 d PU A 2
H9 H 0.3770 0.5047 0.6860 0.062 Uiso 0.655(11) 1 calc PR A 2
Fe1 Fe 0.0000 0.5000 0.5000 0.0444(5) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.36(2) . ?
C1 C2 1.43(3) . ?
C1 Fe1 1.994(17) . ?
C2 C3 1.41(3) . ?
C2 Fe1 1.986(17) . ?
C3 C4 1.44(3) . ?
C3 Fe1 2.00(2) . ?
C4 C5 1.34(3) . ?
C4 Fe1 2.06(2) . ?
C5 Fe1 2.041(16) . ?
C6 C7 1.399(15) . ?
C6 C10 1.411(15) . ?
C6 Fe1 2.005(12) . ?
C7 C8 1.380(13) . ?
C7 Fe1 2.051(8) . ?
C10 C9 1.417(11) . ?
C10 Fe1 2.045(9) . ?
C8 C9 1.424(13) . ?
C8 Fe1 2.063(8) . ?
C9 Fe1 2.062(7) . ?
Fe1 C2 1.986(18) 3_566 ?
Fe1 C1 1.994(17) 3_566 ?
Fe1 C3 2.00(2) 3_566 ?
Fe1 C6 2.005(13) 3_566 ?
Fe1 C5 2.041(16) 3_566 ?
Fe1 C10 2.045(9) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 108(2) . . ?
C5 C1 Fe1 72.2(11) . . ?
C2 C1 Fe1 68.7(10) . . ?
C3 C2 C1 104.5(18) . . ?
C3 C2 Fe1 69.9(11) . . ?
C1 C2 Fe1 69.3(10) . . ?
C2 C3 C4 109(2) . . ?
C2 C3 Fe1 68.6(11) . . ?
C4 C3 Fe1 71.5(12) . . ?
C5 C4 C3 105(2) . . ?
C5 C4 Fe1 70.0(11) . . ?
C3 C4 Fe1 66.9(13) . . ?
C4 C5 C1 113(2) . . ?
C4 C5 Fe1 71.9(14) . . ?
C1 C5 Fe1 68.5(10) . . ?
C7 C6 C10 109.6(11) . . ?
C7 C6 Fe1 71.6(6) . . ?
C10 C6 Fe1 71.1(6) . . ?
C8 C7 C6 108.1(9) . . ?
C8 C7 Fe1 70.9(4) . . ?
C6 C7 Fe1 68.1(6) . . ?
C6 C10 C9 105.9(10) . . ?
C6 C10 Fe1 68.1(6) . . ?
C9 C10 Fe1 70.5(4) . . ?
C7 C8 C9 108.1(9) . . ?
C7 C8 Fe1 69.9(5) . . ?
C9 C8 Fe1 69.8(4) . . ?
C10 C9 C8 108.3(8) . . ?
C10 C9 Fe1 69.2(5) . . ?
C8 C9 Fe1 69.8(4) . . ?
C2 Fe1 C2 180.000(6) 3_566 . ?
C2 Fe1 C1 138.0(9) 3_566 . ?
C2 Fe1 C1 42.0(9) . . ?
C2 Fe1 C1 42.0(9) 3_566 3_566 ?
C2 Fe1 C1 138.0(9) . 3_566 ?
C1 Fe1 C1 180.000(4) . 3_566 ?
C2 Fe1 C3 41.5(9) 3_566 3_566 ?
C2 Fe1 C3 138.5(9) . 3_566 ?
C1 Fe1 C3 111.7(9) . 3_566 ?
C1 Fe1 C3 68.3(9) 3_566 3_566 ?
C2 Fe1 C3 138.5(9) 3_566 . ?
C2 Fe1 C3 41.5(9) . . ?
C1 Fe1 C3 68.3(9) . . ?
C1 Fe1 C3 111.7(9) 3_566 . ?
C3 Fe1 C3 180.000(4) 3_566 . ?
C2 Fe1 C6 69.2(8) 3_566 3_566 ?
C2 Fe1 C6 110.8(8) . 3_566 ?
C1 Fe1 C6 123.6(6) . 3_566 ?
C1 Fe1 C6 56.4(6) 3_566 3_566 ?
C3 Fe1 C6 50.0(7) 3_566 3_566 ?
C3 Fe1 C6 130.0(7) . 3_566 ?
C2 Fe1 C6 110.8(8) 3_566 . ?
C2 Fe1 C6 69.2(8) . . ?
C1 Fe1 C6 56.4(6) . . ?
C1 Fe1 C6 123.6(6) 3_566 . ?
C3 Fe1 C6 130.0(7) 3_566 . ?
C3 Fe1 C6 50.0(7) . . ?
C6 Fe1 C6 180.000(2) 3_566 . ?
C2 Fe1 C5 111.9(9) 3_566 . ?
C2 Fe1 C5 68.1(9) . . ?
C1 Fe1 C5 39.2(7) . . ?
C1 Fe1 C5 140.8(7) 3_566 . ?
C3 Fe1 C5 113.8(9) 3_566 . ?
C3 Fe1 C5 66.2(9) . . ?
C6 Fe1 C5 156.0(5) 3_566 . ?
C6 Fe1 C5 24.0(5) . . ?
C2 Fe1 C5 68.1(9) 3_566 3_566 ?
C2 Fe1 C5 111.9(9) . 3_566 ?
C1 Fe1 C5 140.8(7) . 3_566 ?
C1 Fe1 C5 39.2(7) 3_566 3_566 ?
C3 Fe1 C5 66.2(9) 3_566 3_566 ?
C3 Fe1 C5 113.8(9) . 3_566 ?
C6 Fe1 C5 24.0(5) 3_566 3_566 ?
C6 Fe1 C5 156.0(5) . 3_566 ?
C5 Fe1 C5 180.000(3) . 3_566 ?
C2 Fe1 C10 55.3(8) 3_566 3_566 ?
C2 Fe1 C10 124.7(8) . 3_566 ?
C1 Fe1 C10 105.6(7) . 3_566 ?
C1 Fe1 C10 74.4(7) 3_566 3_566 ?
C3 Fe1 C10 15.2(6) 3_566 3_566 ?
C3 Fe1 C10 164.8(6) . 3_566 ?
C6 Fe1 C10 40.8(4) 3_566 3_566 ?
C6 Fe1 C10 139.2(4) . 3_566 ?
C5 Fe1 C10 118.6(6) . 3_566 ?
C5 Fe1 C10 61.4(6) 3_566 3_566 ?
C2 Fe1 C10 124.7(8) 3_566 . ?
C2 Fe1 C10 55.3(8) . . ?
C1 Fe1 C10 74.4(7) . . ?
C1 Fe1 C10 105.6(7) 3_566 . ?
C3 Fe1 C10 164.8(6) 3_566 . ?
C3 Fe1 C10 15.2(6) . . ?
C6 Fe1 C10 139.2(4) 3_566 . ?
C6 Fe1 C10 40.8(4) . . ?
C5 Fe1 C10 61.4(6) . . ?
C5 Fe1 C10 118.6(6) 3_566 . ?
C10 Fe1 C10 180.000(2) 3_566 . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.135
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nickelocene
_database_code_depnum_ccdc_archive 'CCDC 1039777'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Ni'
_chemical_formula_weight         188.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.9142(9)
_cell_length_b                   7.8676(11)
_cell_length_c                   9.1622(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.895(3)
_cell_angle_gamma                90.00
_cell_volume                     426.09(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      6.825
_cell_measurement_theta_max      56.522

_exptl_crystal_description       polygonal
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             196
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4056
_exptl_absorpt_correction_T_max  0.5485
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3029
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI'    0.0223
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         28.26
_reflns_number_total             1053
_reflns_number_gt                850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1053
_refine_ls_number_parameters     98
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.093(3) 0.338(2) 0.6803(17) 0.073(4) Uani 0.274(11) 1 d PD A 1
H1 H -0.2316 0.3456 0.7255 0.088 Uiso 0.274(11) 1 calc PR A 1
C2 C 0.096(4) 0.427(3) 0.720(2) 0.080(7) Uani 0.274(11) 1 d PD A 1
H2 H 0.1087 0.5044 0.7964 0.096 Uiso 0.274(11) 1 calc PR A 1
C3 C 0.264(2) 0.384(3) 0.629(3) 0.107(9) Uani 0.274(11) 1 d PD A 1
H3 H 0.4103 0.4267 0.6296 0.129 Uiso 0.274(11) 1 calc PR A 1
C4 C 0.172(4) 0.266(3) 0.5367(17) 0.089(7) Uani 0.274(11) 1 d PD A 1
H4 H 0.2509 0.2116 0.4639 0.107 Uiso 0.274(11) 1 calc PR A 1
C5 C -0.049(5) 0.2376(15) 0.5645(15) 0.079(5) Uani 0.274(11) 1 d PD A 1
H5 H -0.1489 0.1647 0.5149 0.095 Uiso 0.274(11) 1 calc PR A 1
C6 C 0.0688(12) 0.2328(6) 0.5287(8) 0.0683(16) Uani 0.726(11) 1 d PD A 2
H6 H 0.0352 0.1528 0.4564 0.082 Uiso 0.726(11) 1 calc PR A 2
C7 C -0.0767(9) 0.2856(9) 0.6380(9) 0.0756(19) Uani 0.726(11) 1 d PD A 2
H7 H -0.2228 0.2457 0.6507 0.091 Uiso 0.726(11) 1 calc PR A 2
C10 C 0.2737(10) 0.3216(7) 0.5472(6) 0.0596(9) Uani 0.726(11) 1 d PD A 2
H10 H 0.3998 0.3114 0.4899 0.071 Uiso 0.726(11) 1 calc PR A 2
C8 C 0.0351(17) 0.4086(12) 0.7249(7) 0.076(2) Uani 0.726(11) 1 d PD A 2
H8 H -0.0231 0.4657 0.8042 0.092 Uiso 0.726(11) 1 calc PR A 2
C9 C 0.2522(15) 0.4286(9) 0.6687(7) 0.0655(12) Uani 0.726(11) 1 d PD A 2
H9 H 0.3638 0.5013 0.7061 0.079 Uiso 0.726(11) 1 calc PR A 2
Ni1 Ni 0.0000 0.5000 0.5000 0.04852(13) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.357(9) . ?
C1 C2 1.358(10) . ?
C1 Ni1 2.171(15) . ?
C2 C3 1.360(10) . ?
C2 Ni1 2.15(2) . ?
C3 C4 1.354(10) . ?
C3 Ni1 2.129(17) . ?
C4 C5 1.362(10) . ?
C4 Ni1 2.125(11) . ?
C5 Ni1 2.170(11) . ?
C6 C10 1.404(4) . ?
C6 C7 1.405(6) . ?
C6 Ni1 2.156(5) . ?
C7 C8 1.404(5) . ?
C7 Ni1 2.165(4) . ?
C10 C9 1.405(6) . ?
C10 Ni1 2.175(6) . ?
C8 C9 1.408(6) . ?
C8 Ni1 2.186(8) . ?
C9 Ni1 2.185(8) . ?
Ni1 C4 2.125(11) 3_566 ?
Ni1 C3 2.129(17) 3_566 ?
Ni1 C2 2.15(2) 3_566 ?
Ni1 C6 2.156(5) 3_566 ?
Ni1 C7 2.165(4) 3_566 ?
Ni1 C5 2.170(11) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 109.3(14) . . ?
C5 C1 Ni1 71.7(8) . . ?
C2 C1 Ni1 70.9(13) . . ?
C1 C2 C3 108.7(14) . . ?
C1 C2 Ni1 72.4(12) . . ?
C3 C2 Ni1 70.6(11) . . ?
C4 C3 C2 105.6(12) . . ?
C4 C3 Ni1 71.3(8) . . ?
C2 C3 Ni1 72.4(12) . . ?
C3 C4 C5 111.2(10) . . ?
C3 C4 Ni1 71.6(9) . . ?
C5 C4 Ni1 73.3(7) . . ?
C1 C5 C4 105.1(11) . . ?
C1 C5 Ni1 71.8(9) . . ?
C4 C5 Ni1 69.7(7) . . ?
C10 C6 C7 108.2(5) . . ?
C10 C6 Ni1 71.8(4) . . ?
C7 C6 Ni1 71.4(3) . . ?
C8 C7 C6 108.7(4) . . ?
C8 C7 Ni1 72.0(4) . . ?
C6 C7 Ni1 70.7(3) . . ?
C6 C10 C9 107.1(5) . . ?
C6 C10 Ni1 70.3(4) . . ?
C9 C10 Ni1 71.6(5) . . ?
C7 C8 C9 106.7(5) . . ?
C7 C8 Ni1 70.4(3) . . ?
C9 C8 Ni1 71.2(4) . . ?
C10 C9 C8 109.2(5) . . ?
C10 C9 Ni1 70.8(4) . . ?
C8 C9 Ni1 71.2(5) . . ?
C4 Ni1 C4 180.0(8) 3_566 . ?
C4 Ni1 C3 37.1(3) 3_566 3_566 ?
C4 Ni1 C3 142.9(3) . 3_566 ?
C4 Ni1 C3 142.9(3) 3_566 . ?
C4 Ni1 C3 37.1(3) . . ?
C3 Ni1 C3 180.000(3) 3_566 . ?
C4 Ni1 C2 119.3(7) 3_566 . ?
C4 Ni1 C2 60.7(7) . . ?
C3 Ni1 C2 143.0(4) 3_566 . ?
C3 Ni1 C2 37.0(4) . . ?
C4 Ni1 C2 60.7(7) 3_566 3_566 ?
C4 Ni1 C2 119.3(7) . 3_566 ?
C3 Ni1 C2 37.0(4) 3_566 3_566 ?
C3 Ni1 C2 143.0(4) . 3_566 ?
C2 Ni1 C2 180.000(3) . 3_566 ?
C4 Ni1 C6 17.9(8) 3_566 3_566 ?
C4 Ni1 C6 162.1(8) . 3_566 ?
C3 Ni1 C6 51.9(7) 3_566 3_566 ?
C3 Ni1 C6 128.1(7) . 3_566 ?
C2 Ni1 C6 114.6(6) . 3_566 ?
C2 Ni1 C6 65.4(6) 3_566 3_566 ?
C4 Ni1 C6 162.1(8) 3_566 . ?
C4 Ni1 C6 17.9(8) . . ?
C3 Ni1 C6 128.1(7) 3_566 . ?
C3 Ni1 C6 51.9(7) . . ?
C2 Ni1 C6 65.4(6) . . ?
C2 Ni1 C6 114.6(6) 3_566 . ?
C6 Ni1 C6 180.000(1) 3_566 . ?
C4 Ni1 C7 131.2(4) 3_566 . ?
C4 Ni1 C7 48.8(4) . . ?
C3 Ni1 C7 119.6(5) 3_566 . ?
C3 Ni1 C7 60.4(5) . . ?
C2 Ni1 C7 45.6(6) . . ?
C2 Ni1 C7 134.4(6) 3_566 . ?
C6 Ni1 C7 142.06(15) 3_566 . ?
C6 Ni1 C7 37.94(15) . . ?
C4 Ni1 C7 48.8(4) 3_566 3_566 ?
C4 Ni1 C7 131.2(4) . 3_566 ?
C3 Ni1 C7 60.4(5) 3_566 3_566 ?
C3 Ni1 C7 119.6(5) . 3_566 ?
C2 Ni1 C7 134.4(6) . 3_566 ?
C2 Ni1 C7 45.6(6) 3_566 3_566 ?
C6 Ni1 C7 37.94(15) 3_566 3_566 ?
C6 Ni1 C7 142.06(15) . 3_566 ?
C7 Ni1 C7 180.000(1) . 3_566 ?
C4 Ni1 C5 37.0(3) 3_566 3_566 ?
C4 Ni1 C5 143.0(3) . 3_566 ?
C3 Ni1 C5 62.9(5) 3_566 3_566 ?
C3 Ni1 C5 117.1(5) . 3_566 ?
C2 Ni1 C5 118.4(7) . 3_566 ?
C2 Ni1 C5 61.6(7) 3_566 3_566 ?
C6 Ni1 C5 20.8(5) 3_566 3_566 ?
C6 Ni1 C5 159.2(5) . 3_566 ?
C7 Ni1 C5 158.9(3) . 3_566 ?
C7 Ni1 C5 21.1(3) 3_566 3_566 ?
C4 Ni1 C5 143.0(3) 3_566 . ?
C4 Ni1 C5 37.0(3) . . ?
C3 Ni1 C5 117.1(5) 3_566 . ?
C3 Ni1 C5 62.9(5) . . ?
C2 Ni1 C5 61.6(7) . . ?
C2 Ni1 C5 118.4(7) 3_566 . ?
C6 Ni1 C5 159.2(5) 3_566 . ?
C6 Ni1 C5 20.8(5) . . ?
C7 Ni1 C5 21.1(3) . . ?
C7 Ni1 C5 158.9(3) 3_566 . ?
C5 Ni1 C5 180.000(3) 3_566 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.109
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nickelocene_twin_mother
_database_code_depnum_ccdc_archive 'CCDC 1039778'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Ni'
_chemical_formula_weight         188.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.913(5)
_cell_length_b                   7.866(7)
_cell_length_c                   9.157(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.835(16)
_cell_angle_gamma                90.00
_cell_volume                     425.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      6.830
_cell_measurement_theta_max      51.217

_exptl_crystal_description       polygonal
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             196
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5390
_exptl_absorpt_correction_T_max  0.6669
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2719
_diffrn_reflns_av_R_equivalents  0.1972
_diffrn_reflns_av_unetI/netI'    0.1636
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         28.42
_reflns_number_total             1047
_reflns_number_gt                625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1047
_refine_ls_number_parameters     74
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1168
_refine_ls_wR_factor_ref         0.3235
_refine_ls_wR_factor_gt          0.3008
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0495(14) 0.3724(12) 0.6977(9) 0.048(7) Uani 0.27(3) 1 d PGU A 1
H1 H -0.1589 0.4088 0.7614 0.058 Uiso 0.27(3) 1 calc PR A 1
C2 C 0.1761(16) 0.4335(9) 0.6931(8) 0.052(7) Uani 0.27(3) 1 d PGU A 1
H2 H 0.2404 0.5169 0.7533 0.062 Uiso 0.27(3) 1 calc PR A 1
C3 C 0.2864(10) 0.3449(11) 0.5805(10) 0.052(7) Uani 0.27(3) 1 d PGU A 1
H3 H 0.4355 0.3601 0.5540 0.062 Uiso 0.27(3) 1 calc PR A 1
C4 C 0.1288(18) 0.2290(9) 0.5156(9) 0.046(7) Uani 0.27(3) 1 d PGU A 1
H4 H 0.1567 0.1550 0.4390 0.056 Uiso 0.27(3) 1 calc PR A 1
C5 C -0.0787(13) 0.2460(11) 0.5880(12) 0.045(7) Uani 0.27(3) 1 d PGU A 1
H5 H -0.2107 0.1851 0.5672 0.054 Uiso 0.27(3) 1 calc PR A 1
C6 C 0.0468(16) 0.2325(9) 0.5355(9) 0.056(3) Uani 0.73(3) 1 d PGU A 2
H6 H -0.0025 0.1497 0.4694 0.067 Uiso 0.73(3) 1 calc PR A 2
C7 C -0.0789(10) 0.3031(12) 0.6502(11) 0.053(3) Uani 0.73(3) 1 d PGU A 2
H7 H -0.2281 0.2753 0.6691 0.064 Uiso 0.73(3) 1 calc PR A 2
C10 C 0.2621(13) 0.3124(11) 0.5409(9) 0.059(3) Uani 0.73(3) 1 d PGU A 2
H10 H 0.3800 0.2933 0.4782 0.071 Uiso 0.73(3) 1 calc PR A 2
C8 C 0.0530(18) 0.4213(12) 0.7320(8) 0.056(3) Uani 0.73(3) 1 d PGU A 2
H8 H 0.0118 0.4819 0.8142 0.067 Uiso 0.73(3) 1 calc PR A 2
C9 C 0.2627(14) 0.4270(10) 0.6606(10) 0.054(3) Uani 0.73(3) 1 d PGU A 2
H9 H 0.3839 0.4964 0.6885 0.065 Uiso 0.73(3) 1 calc PR A 2
Ni1 Ni 0.0000 0.5000 0.5000 0.0402(6) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 Ni1 2.099(8) . ?
C2 C3 1.4200 . ?
C2 Ni1 2.090(7) . ?
C3 C4 1.4200 . ?
C3 Ni1 2.195(7) . ?
C4 C5 1.4200 . ?
C4 Ni1 2.267(7) . ?
C5 Ni1 2.209(8) . ?
C6 C10 1.4189 . ?
C6 C7 1.4195 . ?
C6 Ni1 2.146(7) . ?
C7 C8 1.4129 . ?
C7 Ni1 2.133(7) . ?
C10 C9 1.4191 . ?
C10 Ni1 2.164(7) . ?
C8 C9 1.4206 . ?
C8 Ni1 2.225(8) . ?
C9 Ni1 2.181(7) . ?
Ni1 C2 2.090(7) 3_566 ?
Ni1 C1 2.099(8) 3_566 ?
Ni1 C7 2.133(7) 3_566 ?
Ni1 C6 2.146(7) 3_566 ?
Ni1 C10 2.164(7) 3_566 ?
Ni1 C9 2.181(7) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.0 . . ?
C2 C1 Ni1 69.8(3) . . ?
C5 C1 Ni1 75.0(3) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 Ni1 70.5(3) . . ?
C3 C2 Ni1 74.7(3) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 Ni1 74.2(3) . . ?
C2 C3 Ni1 66.7(3) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 Ni1 68.7(3) . . ?
C5 C4 Ni1 69.3(3) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 Ni1 73.7(3) . . ?
C1 C5 Ni1 66.6(3) . . ?
C10 C6 C7 107.0 . . ?
C10 C6 Ni1 71.5(3) . . ?
C7 C6 Ni1 70.1(3) . . ?
C8 C7 C6 110.9 . . ?
C8 C7 Ni1 74.6(3) . . ?
C6 C7 Ni1 71.1(3) . . ?
C6 C10 C9 106.8 . . ?
C6 C10 Ni1 70.1(3) . . ?
C9 C10 Ni1 71.6(3) . . ?
C7 C8 C9 104.6 . . ?
C7 C8 Ni1 67.6(3) . . ?
C9 C8 Ni1 69.5(3) . . ?
C10 C9 C8 110.8 . . ?
C10 C9 Ni1 70.3(3) . . ?
C8 C9 Ni1 72.9(3) . . ?
C2 Ni1 C2 180.0(9) 3_566 . ?
C2 Ni1 C1 140.4(7) 3_566 . ?
C2 Ni1 C1 39.63(13) . . ?
C2 Ni1 C1 39.6(7) 3_566 3_566 ?
C2 Ni1 C1 140.37(13) . 3_566 ?
C1 Ni1 C1 180.0 . 3_566 ?
C2 Ni1 C7 52.12(14) 3_566 3_566 ?
C2 Ni1 C7 127.9(7) . 3_566 ?
C1 Ni1 C7 160.6(7) . 3_566 ?
C1 Ni1 C7 19.4(7) 3_566 3_566 ?
C2 Ni1 C7 127.9(7) 3_566 . ?
C2 Ni1 C7 52.12(14) . . ?
C1 Ni1 C7 19.44(7) . . ?
C1 Ni1 C7 160.56(6) 3_566 . ?
C7 Ni1 C7 180.0(7) 3_566 . ?
C2 Ni1 C6 64.40(13) 3_566 3_566 ?
C2 Ni1 C6 115.6(7) . 3_566 ?
C1 Ni1 C6 125.4(7) . 3_566 ?
C1 Ni1 C6 54.6(7) 3_566 3_566 ?
C7 Ni1 C6 38.75(12) 3_566 3_566 ?
C7 Ni1 C6 141.3(7) . 3_566 ?
C2 Ni1 C6 115.6(7) 3_566 . ?
C2 Ni1 C6 64.40(13) . . ?
C1 Ni1 C6 54.63(14) . . ?
C1 Ni1 C6 125.37(14) 3_566 . ?
C7 Ni1 C6 141.3(7) 3_566 . ?
C7 Ni1 C6 38.75(12) . . ?
C6 Ni1 C6 180.0(9) 3_566 . ?
C2 Ni1 C10 49.31(14) 3_566 3_566 ?
C2 Ni1 C10 130.7(7) . 3_566 ?
C1 Ni1 C10 110.9(6) . 3_566 ?
C1 Ni1 C10 69.1(6) 3_566 3_566 ?
C7 Ni1 C10 64.11(14) 3_566 3_566 ?
C7 Ni1 C10 115.9(6) . 3_566 ?
C6 Ni1 C10 38.44(11) 3_566 3_566 ?
C6 Ni1 C10 141.6(7) . 3_566 ?
C2 Ni1 C10 130.7(7) 3_566 . ?
C2 Ni1 C10 49.31(13) . . ?
C1 Ni1 C10 69.10(14) . . ?
C1 Ni1 C10 110.90(14) 3_566 . ?
C7 Ni1 C10 115.9(6) 3_566 . ?
C7 Ni1 C10 64.11(14) . . ?
C6 Ni1 C10 141.6(7) 3_566 . ?
C6 Ni1 C10 38.44(12) . . ?
C10 Ni1 C10 180.0(9) 3_566 . ?
C2 Ni1 C9 16.03(6) 3_566 3_566 ?
C2 Ni1 C9 164.0(7) . 3_566 ?
C1 Ni1 C9 126.3(7) . 3_566 ?
C1 Ni1 C9 53.7(7) 3_566 3_566 ?
C7 Ni1 C9 62.61(15) 3_566 3_566 ?
C7 Ni1 C9 117.4(6) . 3_566 ?
C6 Ni1 C9 63.52(14) 3_566 3_566 ?
C6 Ni1 C9 116.5(7) . 3_566 ?
C10 Ni1 C9 38.12(12) 3_566 3_566 ?
C10 Ni1 C9 141.9(7) . 3_566 ?
C2 Ni1 C9 164.0(7) 3_566 . ?
C2 Ni1 C9 16.03(6) . . ?
C1 Ni1 C9 53.74(16) . . ?
C1 Ni1 C9 126.26(16) 3_566 . ?
C7 Ni1 C9 117.4(7) 3_566 . ?
C7 Ni1 C9 62.61(15) . . ?
C6 Ni1 C9 116.5(7) 3_566 . ?
C6 Ni1 C9 63.52(14) . . ?
C10 Ni1 C9 141.9(7) 3_566 . ?
C10 Ni1 C9 38.12(12) . . ?
C9 Ni1 C9 180.0(9) 3_566 . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.513
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.213
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nickelocene_twin_daughter
_database_code_depnum_ccdc_archive 'CCDC 1039779'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Ni'
_chemical_formula_weight         188.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.8966(19)
_cell_length_b                   7.859(2)
_cell_length_c                   9.135(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.841(6)
_cell_angle_gamma                90.00
_cell_volume                     423.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1228
_cell_measurement_theta_min      6.840
_cell_measurement_theta_max      51.859

_exptl_crystal_description       polygonal
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             196
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_T_max  0.7767
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2691
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI'    0.1088
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         28.11
_reflns_number_total             996
_reflns_number_gt                730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         996
_refine_ls_number_parameters     98
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.065(4) 0.358(2) 0.688(2) 0.057(3) Uani 0.248(8) 1 d PU A 1
H1 H -0.1887 0.3834 0.7448 0.069 Uiso 0.248(8) 1 calc PR A 1
C2 C 0.144(4) 0.435(3) 0.711(2) 0.060(3) Uani 0.248(8) 1 d PU A 1
H2 H 0.1881 0.5161 0.7802 0.071 Uiso 0.248(8) 1 calc PR A 1
C3 C 0.270(3) 0.361(3) 0.603(3) 0.058(3) Uani 0.248(8) 1 d PU A 1
H3 H 0.4217 0.3847 0.5870 0.070 Uiso 0.248(8) 1 calc PR A 1
C4 C 0.145(4) 0.250(3) 0.526(3) 0.057(3) Uani 0.248(8) 1 d PU A 1
H4 H 0.1973 0.1851 0.4494 0.069 Uiso 0.248(8) 1 calc PR A 1
C5 C -0.076(4) 0.244(2) 0.577(2) 0.055(3) Uani 0.248(8) 1 d PU A 1
H5 H -0.1988 0.1783 0.5432 0.066 Uiso 0.248(8) 1 calc PR A 1
C6 C 0.0564(13) 0.2320(7) 0.5324(9) 0.0635(17) Uani 0.752(8) 1 d PU A 2
H6 H 0.0152 0.1518 0.4616 0.076 Uiso 0.752(8) 1 calc PR A 2
C7 C -0.0801(10) 0.2909(9) 0.6442(9) 0.0659(16) Uani 0.752(8) 1 d PU A 2
H7 H -0.2277 0.2556 0.6604 0.079 Uiso 0.752(8) 1 calc PR A 2
C10 C 0.2673(11) 0.3158(7) 0.5461(7) 0.0552(13) Uani 0.752(8) 1 d PU A 2
H10 H 0.3908 0.3003 0.4867 0.066 Uiso 0.752(8) 1 calc PR A 2
C8 C 0.0418(13) 0.4121(8) 0.7280(6) 0.0594(15) Uani 0.752(8) 1 d PU A 2
H8 H -0.0094 0.4711 0.8088 0.071 Uiso 0.752(8) 1 calc PR A 2
C9 C 0.2567(10) 0.4269(7) 0.6660(6) 0.0526(12) Uani 0.752(8) 1 d PU A 2
H9 H 0.3728 0.4987 0.6992 0.063 Uiso 0.752(8) 1 calc PR A 2
Ni1 Ni 0.0000 0.5000 0.5000 0.0451(3) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.36(2) . ?
C1 C2 1.38(3) . ?
C1 Ni1 2.092(17) . ?
C2 C3 1.38(3) . ?
C2 Ni1 2.140(18) . ?
C3 C4 1.33(3) . ?
C3 Ni1 2.128(16) . ?
C4 C5 1.40(3) . ?
C4 Ni1 2.15(2) . ?
C5 Ni1 2.185(16) . ?
C6 C7 1.399(9) . ?
C6 C10 1.409(7) . ?
C6 Ni1 2.151(6) . ?
C7 C8 1.405(8) . ?
C7 Ni1 2.167(5) . ?
C10 C9 1.404(6) . ?
C10 Ni1 2.171(5) . ?
C8 C9 1.410(8) . ?
C8 Ni1 2.201(5) . ?
C9 Ni1 2.185(4) . ?
Ni1 C1 2.092(17) 3_566 ?
Ni1 C3 2.128(16) 3_566 ?
Ni1 C2 2.140(18) 3_566 ?
Ni1 C6 2.151(6) 3_566 ?
Ni1 C4 2.15(2) 3_566 ?
Ni1 C7 2.167(5) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 115(2) . . ?
C5 C1 Ni1 75.2(11) . . ?
C2 C1 Ni1 72.8(11) . . ?
C3 C2 C1 101.9(18) . . ?
C3 C2 Ni1 70.7(11) . . ?
C1 C2 Ni1 69.1(10) . . ?
C4 C3 C2 110.5(18) . . ?
C4 C3 Ni1 73.0(12) . . ?
C2 C3 Ni1 71.6(10) . . ?
C3 C4 C5 111(2) . . ?
C3 C4 Ni1 70.9(12) . . ?
C5 C4 Ni1 72.4(11) . . ?
C1 C5 C4 101(2) . . ?
C1 C5 Ni1 67.8(10) . . ?
C4 C5 Ni1 70.0(13) . . ?
C7 C6 C10 107.9(6) . . ?
C7 C6 Ni1 71.7(3) . . ?
C10 C6 Ni1 71.8(3) . . ?
C6 C7 C8 109.0(5) . . ?
C6 C7 Ni1 70.5(3) . . ?
C8 C7 Ni1 72.5(3) . . ?
C9 C10 C6 107.4(5) . . ?
C9 C10 Ni1 71.7(3) . . ?
C6 C10 Ni1 70.2(3) . . ?
C7 C8 C9 106.7(5) . . ?
C7 C8 Ni1 70.0(3) . . ?
C9 C8 Ni1 70.6(3) . . ?
C10 C9 C8 109.0(5) . . ?
C10 C9 Ni1 70.7(3) . . ?
C8 C9 Ni1 71.9(3) . . ?
C1 Ni1 C1 180.000(3) . 3_566 ?
C1 Ni1 C3 61.1(8) . . ?
C1 Ni1 C3 118.9(8) 3_566 . ?
C1 Ni1 C3 118.9(8) . 3_566 ?
C1 Ni1 C3 61.1(8) 3_566 3_566 ?
C3 Ni1 C3 180.000(3) . 3_566 ?
C1 Ni1 C2 141.9(7) . 3_566 ?
C1 Ni1 C2 38.1(7) 3_566 3_566 ?
C3 Ni1 C2 142.3(8) . 3_566 ?
C3 Ni1 C2 37.7(8) 3_566 3_566 ?
C1 Ni1 C2 38.1(7) . . ?
C1 Ni1 C2 141.9(7) 3_566 . ?
C3 Ni1 C2 37.7(8) . . ?
C3 Ni1 C2 142.3(8) 3_566 . ?
C2 Ni1 C2 180.000(5) 3_566 . ?
C1 Ni1 C6 53.0(5) . . ?
C1 Ni1 C6 127.0(5) 3_566 . ?
C3 Ni1 C6 47.6(6) . . ?
C3 Ni1 C6 132.4(6) 3_566 . ?
C2 Ni1 C6 114.3(7) 3_566 . ?
C2 Ni1 C6 65.7(7) . . ?
C1 Ni1 C6 127.0(5) . 3_566 ?
C1 Ni1 C6 53.0(5) 3_566 3_566 ?
C3 Ni1 C6 132.4(6) . 3_566 ?
C3 Ni1 C6 47.6(6) 3_566 3_566 ?
C2 Ni1 C6 65.7(7) 3_566 3_566 ?
C2 Ni1 C6 114.3(7) . 3_566 ?
C6 Ni1 C6 180.000(1) . 3_566 ?
C1 Ni1 C4 60.3(8) . . ?
C1 Ni1 C4 119.7(8) 3_566 . ?
C3 Ni1 C4 36.1(7) . . ?
C3 Ni1 C4 143.9(7) 3_566 . ?
C2 Ni1 C4 117.6(9) 3_566 . ?
C2 Ni1 C4 62.4(9) . . ?
C6 Ni1 C4 14.5(6) . . ?
C6 Ni1 C4 165.5(6) 3_566 . ?
C1 Ni1 C4 119.7(8) . 3_566 ?
C1 Ni1 C4 60.3(8) 3_566 3_566 ?
C3 Ni1 C4 143.9(7) . 3_566 ?
C3 Ni1 C4 36.1(7) 3_566 3_566 ?
C2 Ni1 C4 62.4(9) 3_566 3_566 ?
C2 Ni1 C4 117.6(9) . 3_566 ?
C6 Ni1 C4 165.5(6) . 3_566 ?
C6 Ni1 C4 14.5(6) 3_566 3_566 ?
C4 Ni1 C4 180.0(13) . 3_566 ?
C1 Ni1 C7 17.9(5) . . ?
C1 Ni1 C7 162.1(5) 3_566 . ?
C3 Ni1 C7 61.0(5) . . ?
C3 Ni1 C7 119.0(5) 3_566 . ?
C2 Ni1 C7 129.7(6) 3_566 . ?
C2 Ni1 C7 50.3(6) . . ?
C6 Ni1 C7 37.8(2) . . ?
C6 Ni1 C7 142.2(2) 3_566 . ?
C4 Ni1 C7 48.2(6) . . ?
C4 Ni1 C7 131.8(6) 3_566 . ?
C1 Ni1 C7 162.1(5) . 3_566 ?
C1 Ni1 C7 17.9(5) 3_566 3_566 ?
C3 Ni1 C7 119.0(5) . 3_566 ?
C3 Ni1 C7 61.0(5) 3_566 3_566 ?
C2 Ni1 C7 50.3(6) 3_566 3_566 ?
C2 Ni1 C7 129.7(6) . 3_566 ?
C6 Ni1 C7 142.2(2) . 3_566 ?
C6 Ni1 C7 37.8(2) 3_566 3_566 ?
C4 Ni1 C7 131.8(6) . 3_566 ?
C4 Ni1 C7 48.2(6) 3_566 3_566 ?
C7 Ni1 C7 180.000(1) . 3_566 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        28.11
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.093
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ruthenocene
_database_code_depnum_ccdc_archive 'CCDC 1039780'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Ru'
_chemical_formula_weight         231.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.1076(12)
_cell_length_b                   8.9737(16)
_cell_length_c                   12.782(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     815.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    4299
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.31

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5256
_exptl_absorpt_correction_T_max  0.5985
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;


_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5710
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI'    0.0184
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         28.31
_reflns_number_total             1075
_reflns_number_gt                994
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0191P)²+0.1869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0568(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1075
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.26241(2) 0.7500 0.496047(10) 0.02748(10) Uani 1 2 d S . .
C4 C 0.2474(3) 0.7500 0.6659(2) 0.0538(9) Uani 1 2 d S . .
H4 H 0.1349 0.7500 0.7031 0.065 Uiso 1 2 calc SR . .
C6 C 0.5104(2) 0.67099(15) 0.57956(10) 0.0368(3) Uani 1 1 d . . .
H6 H 0.6018 0.6102 0.5497 0.044 Uiso 1 1 calc R . .
C5 C 0.3476(2) 0.62197(19) 0.63270(11) 0.0454(4) Uani 1 1 d . . .
H5 H 0.3125 0.5234 0.6439 0.054 Uiso 1 1 calc R . .
C3 C 0.2540(2) 0.6715(2) 0.33490(12) 0.0432(4) Uani 1 1 d . . .
H3 H 0.3459 0.6109 0.3054 0.052 Uiso 1 1 calc R . .
C1 C -0.0104(3) 0.7500 0.41975(18) 0.0532(6) Uani 1 2 d S . .
H1 H -0.1237 0.7500 0.4561 0.064 Uiso 1 2 calc SR . .
C2 C 0.0906(2) 0.62199(19) 0.38732(12) 0.0477(4) Uani 1 1 d . . .
H2 H 0.0557 0.5234 0.3985 0.057 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.170(2) . ?
Ru1 C4 2.174(3) . ?
Ru1 C5 2.1766(14) 7_575 ?
Ru1 C5 2.1766(14) . ?
Ru1 C2 2.1775(15) . ?
Ru1 C2 2.1775(15) 7_575 ?
Ru1 C3 2.1776(16) . ?
Ru1 C3 2.1776(16) 7_575 ?
Ru1 C6 2.1792(13) 7_575 ?
Ru1 C6 2.1792(13) . ?
C4 C5 1.417(2) 7_575 ?
C4 C5 1.417(2) . ?
C6 C5 1.412(2) . ?
C6 C6 1.418(3) 7_575 ?
C3 C3 1.409(4) 7_575 ?
C3 C2 1.412(2) . ?
C1 C2 1.417(2) 7_575 ?
C1 C2 1.417(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C4 113.88(9) . . ?
C1 Ru1 C5 127.53(7) . 7_575 ?
C4 Ru1 C5 38.02(5) . 7_575 ?
C1 Ru1 C5 127.53(7) . . ?
C4 Ru1 C5 38.02(5) . . ?
C5 Ru1 C5 63.72(9) 7_575 . ?
C1 Ru1 C2 38.03(6) . . ?
C4 Ru1 C2 127.58(7) . . ?
C5 Ru1 C2 161.19(7) 7_575 . ?
C5 Ru1 C2 112.94(7) . . ?
C1 Ru1 C2 38.03(6) . 7_575 ?
C4 Ru1 C2 127.58(6) . 7_575 ?
C5 Ru1 C2 112.94(7) 7_575 7_575 ?
C5 Ru1 C2 161.19(7) . 7_575 ?
C2 Ru1 C2 63.68(9) . 7_575 ?
C1 Ru1 C3 63.29(7) . . ?
C4 Ru1 C3 160.62(5) . . ?
C5 Ru1 C3 159.61(7) 7_575 . ?
C5 Ru1 C3 126.58(7) . . ?
C2 Ru1 C3 37.85(6) . . ?
C2 Ru1 C3 63.36(6) 7_575 . ?
C1 Ru1 C3 63.29(7) . 7_575 ?
C4 Ru1 C3 160.62(5) . 7_575 ?
C5 Ru1 C3 126.58(7) 7_575 7_575 ?
C5 Ru1 C3 159.61(7) . 7_575 ?
C2 Ru1 C3 63.36(6) . 7_575 ?
C2 Ru1 C3 37.85(6) 7_575 7_575 ?
C3 Ru1 C3 37.74(10) . 7_575 ?
C1 Ru1 C6 160.50(4) . 7_575 ?
C4 Ru1 C6 63.29(7) . 7_575 ?
C5 Ru1 C6 37.83(6) 7_575 7_575 ?
C5 Ru1 C6 63.49(6) . 7_575 ?
C2 Ru1 C6 159.68(7) . 7_575 ?
C2 Ru1 C6 126.48(6) 7_575 7_575 ?
C3 Ru1 C6 126.21(6) . 7_575 ?
C3 Ru1 C6 112.35(6) 7_575 7_575 ?
C1 Ru1 C6 160.50(4) . . ?
C4 Ru1 C6 63.29(7) . . ?
C5 Ru1 C6 63.49(6) 7_575 . ?
C5 Ru1 C6 37.83(6) . . ?
C2 Ru1 C6 126.48(6) . . ?
C2 Ru1 C6 159.68(7) 7_575 . ?
C3 Ru1 C6 112.35(6) . . ?
C3 Ru1 C6 126.21(6) 7_575 . ?
C6 Ru1 C6 37.98(7) 7_575 . ?
C5 C4 C5 108.4(2) 7_575 . ?
C5 C4 Ru1 71.10(11) 7_575 . ?
C5 C4 Ru1 71.10(11) . . ?
C5 C6 C6 108.15(9) . 7_575 ?
C5 C6 Ru1 70.99(8) . . ?
C6 C6 Ru1 71.01(4) 7_575 . ?
C6 C5 C4 107.67(15) . . ?
C6 C5 Ru1 71.18(8) . . ?
C4 C5 Ru1 70.88(12) . . ?
C3 C3 C2 108.34(11) 7_575 . ?
C3 C3 Ru1 71.13(5) 7_575 . ?
C2 C3 Ru1 71.07(9) . . ?
C2 C1 C2 108.4(2) 7_575 . ?
C2 C1 Ru1 71.26(10) 7_575 . ?
C2 C1 Ru1 71.26(10) . . ?
C3 C2 C1 107.48(16) . . ?
C3 C2 Ru1 71.08(9) . . ?
C1 C2 Ru1 70.71(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 C4 C5 -121.02(10) . . . 7_575 ?
C5 Ru1 C4 C5 118.0(2) . . . 7_575 ?
C2 Ru1 C4 C5 -162.75(9) . . . 7_575 ?
C2 Ru1 C4 C5 -79.29(14) 7_575 . . 7_575 ?
C3 Ru1 C4 C5 161.85(17) . . . 7_575 ?
C3 Ru1 C4 C5 -43.9(3) 7_575 . . 7_575 ?
C6 Ru1 C4 C5 37.62(10) 7_575 . . 7_575 ?
C6 Ru1 C4 C5 80.34(11) . . . 7_575 ?
C1 Ru1 C4 C5 121.02(10) . . . . ?
C5 Ru1 C4 C5 -118.0(2) 7_575 . . . ?
C2 Ru1 C4 C5 79.29(14) . . . . ?
C2 Ru1 C4 C5 162.75(10) 7_575 . . . ?
C3 Ru1 C4 C5 43.9(3) . . . . ?
C3 Ru1 C4 C5 -161.85(17) 7_575 . . . ?
C6 Ru1 C4 C5 -80.34(11) 7_575 . . . ?
C6 Ru1 C4 C5 -37.62(10) . . . . ?
C1 Ru1 C6 C5 -48.6(2) . . . . ?
C4 Ru1 C6 C5 37.81(9) . . . . ?
C5 Ru1 C6 C5 80.54(13) 7_575 . . . ?
C2 Ru1 C6 C5 -80.68(11) . . . . ?
C2 Ru1 C6 C5 165.20(14) 7_575 . . . ?
C3 Ru1 C6 C5 -121.41(10) . . . . ?
C3 Ru1 C6 C5 -162.06(10) 7_575 . . . ?
C6 Ru1 C6 C5 117.84(9) 7_575 . . . ?
C1 Ru1 C6 C6 -166.4(2) . . . 7_575 ?
C4 Ru1 C6 C6 -80.03(3) . . . 7_575 ?
C5 Ru1 C6 C6 -37.30(6) 7_575 . . 7_575 ?
C5 Ru1 C6 C6 -117.84(9) . . . 7_575 ?
C2 Ru1 C6 C6 161.48(7) . . . 7_575 ?
C2 Ru1 C6 C6 47.36(15) 7_575 . . 7_575 ?
C3 Ru1 C6 C6 120.75(6) . . . 7_575 ?
C3 Ru1 C6 C6 80.10(7) 7_575 . . 7_575 ?
C6 C6 C5 C4 -0.22(15) 7_575 . . . ?
Ru1 C6 C5 C4 -61.85(14) . . . . ?
C6 C6 C5 Ru1 61.63(4) 7_575 . . . ?
C5 C4 C5 C6 0.4(3) 7_575 . . . ?
Ru1 C4 C5 C6 62.05(11) . . . . ?
C5 C4 C5 Ru1 -61.69(16) 7_575 . . . ?
C1 Ru1 C5 C6 161.61(8) . . . . ?
C4 Ru1 C5 C6 -117.23(15) . . . . ?
C5 Ru1 C5 C6 -79.88(9) 7_575 . . . ?
C2 Ru1 C5 C6 120.50(9) . . . . ?
C2 Ru1 C5 C6 -164.04(15) 7_575 . . . ?
C3 Ru1 C5 C6 79.41(11) . . . . ?
C3 Ru1 C5 C6 45.5(2) 7_575 . . . ?
C6 Ru1 C5 C6 -37.45(9) 7_575 . . . ?
C1 Ru1 C5 C4 -81.16(12) . . . . ?
C5 Ru1 C5 C4 37.35(12) 7_575 . . . ?
C2 Ru1 C5 C4 -122.27(12) . . . . ?
C2 Ru1 C5 C4 -46.8(2) 7_575 . . . ?
C3 Ru1 C5 C4 -163.36(11) . . . . ?
C3 Ru1 C5 C4 162.75(16) 7_575 . . . ?
C6 Ru1 C5 C4 79.78(11) 7_575 . . . ?
C6 Ru1 C5 C4 117.23(15) . . . . ?
C1 Ru1 C3 C3 80.10(4) . . . 7_575 ?
C4 Ru1 C3 C3 166.4(2) . . . 7_575 ?
C5 Ru1 C3 C3 -47.03(16) 7_575 . . 7_575 ?
C5 Ru1 C3 C3 -161.49(7) . . . 7_575 ?
C2 Ru1 C3 C3 117.95(10) . . . 7_575 ?
C2 Ru1 C3 C3 37.33(6) 7_575 . . 7_575 ?
C6 Ru1 C3 C3 -79.87(6) 7_575 . . 7_575 ?
C6 Ru1 C3 C3 -120.82(5) . . . 7_575 ?
C1 Ru1 C3 C2 -37.85(9) . . . . ?
C4 Ru1 C3 C2 48.4(2) . . . . ?
C5 Ru1 C3 C2 -164.98(14) 7_575 . . . ?
C5 Ru1 C3 C2 80.55(12) . . . . ?
C2 Ru1 C3 C2 -80.62(14) 7_575 . . . ?
C3 Ru1 C3 C2 -117.95(10) 7_575 . . . ?
C6 Ru1 C3 C2 162.18(9) 7_575 . . . ?
C6 Ru1 C3 C2 121.23(10) . . . . ?
C4 Ru1 C1 C2 121.10(10) . . . 7_575 ?
C5 Ru1 C1 C2 79.38(14) 7_575 . . 7_575 ?
C5 Ru1 C1 C2 162.83(9) . . . 7_575 ?
C2 Ru1 C1 C2 -117.8(2) . . . 7_575 ?
C3 Ru1 C1 C2 -80.12(12) . . . 7_575 ?
C3 Ru1 C1 C2 -37.67(11) 7_575 . . 7_575 ?
C6 Ru1 C1 C2 44.0(3) 7_575 . . 7_575 ?
C6 Ru1 C1 C2 -161.75(16) . . . 7_575 ?
C4 Ru1 C1 C2 -121.10(10) . . . . ?
C5 Ru1 C1 C2 -162.83(9) 7_575 . . . ?
C5 Ru1 C1 C2 -79.38(14) . . . . ?
C2 Ru1 C1 C2 117.8(2) 7_575 . . . ?
C3 Ru1 C1 C2 37.67(11) . . . . ?
C3 Ru1 C1 C2 80.12(12) 7_575 . . . ?
C6 Ru1 C1 C2 161.75(16) 7_575 . . . ?
C6 Ru1 C1 C2 -44.0(3) . . . . ?
C3 C3 C2 C1 -0.01(15) 7_575 . . . ?
Ru1 C3 C2 C1 61.70(13) . . . . ?
C3 C3 C2 Ru1 -61.71(4) 7_575 . . . ?
C2 C1 C2 C3 0.0(2) 7_575 . . . ?
Ru1 C1 C2 C3 -61.94(11) . . . . ?
C2 C1 C2 Ru1 61.96(15) 7_575 . . . ?
C1 Ru1 C2 C3 117.16(16) . . . . ?
C4 Ru1 C2 C3 -161.75(9) . . . . ?
C5 Ru1 C2 C3 163.74(16) 7_575 . . . ?
C5 Ru1 C2 C3 -120.67(10) . . . . ?
C2 Ru1 C2 C3 79.71(11) 7_575 . . . ?
C3 Ru1 C2 C3 37.22(11) 7_575 . . . ?
C6 Ru1 C2 C3 -45.3(2) 7_575 . . . ?
C6 Ru1 C2 C3 -79.59(11) . . . . ?
C4 Ru1 C2 C1 81.10(13) . . . . ?
C5 Ru1 C2 C1 46.6(2) 7_575 . . . ?
C5 Ru1 C2 C1 122.18(12) . . . . ?
C2 Ru1 C2 C1 -37.45(12) 7_575 . . . ?
C3 Ru1 C2 C1 -117.16(16) . . . . ?
C3 Ru1 C2 C1 -79.93(12) 7_575 . . . ?
C6 Ru1 C2 C1 -162.48(14) 7_575 . . . ?
C6 Ru1 C2 C1 163.26(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.091





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ferrocene_ruthenocene_mix
_database_code_depnum_ccdc_archive 'CCDC 1046676'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Fe0.89 Ru0.11'
_chemical_formula_weight         191.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.942(4)
_cell_length_b                   7.696(6)
_cell_length_c                   9.122(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.908(18)
_cell_angle_gamma                90.00
_cell_volume                     416.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      6.923
_cell_measurement_theta_max      40.242

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_T_max  0.9013
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2923
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI'    0.1201
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         28.83
_reflns_number_total             1056
_reflns_number_gt                389
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0768P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1056
_refine_ls_number_parameters     104
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.794
_refine_ls_shift/su_max          00.0
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.078(5) 0.368(3) 0.691(3) 0.072(3) Uani 0.334(12) 1 d PDU A 1
H1 H -0.1968 0.3897 0.7512 0.087 Uiso 0.334(12) 1 calc PR A 1
C2 C 0.141(5) 0.446(3) 0.705(3) 0.073(3) Uani 0.334(12) 1 d PDU A 1
H2 H 0.1920 0.5283 0.7731 0.087 Uiso 0.334(12) 1 calc PR A 1
C3 C 0.264(4) 0.368(3) 0.591(3) 0.074(3) Uani 0.334(12) 1 d PDU A 1
H3 H 0.4132 0.3950 0.5741 0.089 Uiso 0.334(12) 1 calc PR A 1
C4 C 0.134(4) 0.243(4) 0.506(3) 0.075(3) Uani 0.334(12) 1 d PDU A 1
H4 H 0.1787 0.1738 0.4299 0.090 Uiso 0.334(12) 1 calc PR A 1
C5 C -0.083(4) 0.252(3) 0.568(3) 0.071(3) Uani 0.334(12) 1 d PDU A 1
H5 H -0.2098 0.1914 0.5328 0.085 Uiso 0.334(12) 1 calc PR A 1
C6 C 0.042(2) 0.2375(18) 0.5297(14) 0.078(3) Uani 0.666(12) 1 d PDU A 2
H6 H -0.0037 0.1540 0.4608 0.093 Uiso 0.666(12) 1 calc PR A 2
C7 C -0.092(2) 0.3026(16) 0.6404(15) 0.077(3) Uani 0.666(12) 1 d PDU A 2
H7 H -0.2397 0.2708 0.6576 0.093 Uiso 0.666(12) 1 calc PR A 2
C8 C 0.259(2) 0.3177(15) 0.5382(13) 0.071(2) Uani 0.666(12) 1 d PDU A 2
H8 H 0.3775 0.2975 0.4778 0.086 Uiso 0.666(12) 1 calc PR A 2
C9 C 0.041(2) 0.4257(16) 0.7195(13) 0.072(2) Uani 0.666(12) 1 d PDU A 2
H9 H -0.0038 0.4903 0.7991 0.086 Uiso 0.666(12) 1 calc PR A 2
C10 C 0.2551(19) 0.4345(14) 0.6578(12) 0.066(2) Uani 0.666(12) 1 d PDU A 2
H10 H 0.3738 0.5055 0.6907 0.079 Uiso 0.666(12) 1 calc PR A 2
Fe1 Fe 0.0000 0.5000 0.5000 0.0570(11) Uani 0.89 2 d SPU . .
Ru1 Ru 0.0000 0.5000 0.5000 0.059(5) Uani 0.11 2 d SPU B 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.431(18) . ?
C1 C5 1.433(18) . ?
C1 Fe1 2.09(2) . ?
C2 C3 1.432(18) . ?
C2 Fe1 2.05(2) . ?
C3 C4 1.434(19) . ?
C3 Fe1 2.02(3) . ?
C4 C5 1.433(18) . ?
C4 Fe1 2.13(3) . ?
C5 Fe1 2.07(2) . ?
C6 C7 1.412(10) . ?
C6 C8 1.425(10) . ?
C6 Fe1 2.052(14) . ?
C7 C9 1.410(10) . ?
C7 Fe1 2.078(12) . ?
C8 C10 1.415(10) . ?
C8 Fe1 2.098(12) . ?
C9 C10 1.418(10) . ?
C9 Fe1 2.085(12) . ?
C10 Fe1 2.098(10) . ?
Fe1 C3 2.02(3) 3_566 ?
Fe1 C6 2.052(14) 3_566 ?
Fe1 C2 2.05(2) 3_566 ?
Fe1 C5 2.07(2) 3_566 ?
Fe1 C7 2.078(12) 3_566 ?
Fe1 C9 2.085(12) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.1(19) . . ?
C2 C1 Fe1 68.5(13) . . ?
C5 C1 Fe1 69.2(12) . . ?
C1 C2 C3 105.0(19) . . ?
C1 C2 Fe1 71.1(13) . . ?
C3 C2 Fe1 68.0(14) . . ?
C2 C3 C4 113(2) . . ?
C2 C3 Fe1 70.8(14) . . ?
C4 C3 Fe1 74.0(15) . . ?
C5 C4 C3 103(2) . . ?
C5 C4 Fe1 67.9(13) . . ?
C3 C4 Fe1 65.6(15) . . ?
C1 C5 C4 111(2) . . ?
C1 C5 Fe1 70.5(13) . . ?
C4 C5 Fe1 72.2(14) . . ?
C7 C6 C8 110.5(10) . . ?
C7 C6 Fe1 71.0(7) . . ?
C8 C6 Fe1 71.6(7) . . ?
C9 C7 C6 106.3(10) . . ?
C9 C7 Fe1 70.5(6) . . ?
C6 C7 Fe1 69.0(7) . . ?
C10 C8 C6 105.6(9) . . ?
C10 C8 Fe1 70.3(6) . . ?
C6 C8 Fe1 68.2(7) . . ?
C7 C9 C10 108.7(9) . . ?
C7 C9 Fe1 69.9(6) . . ?
C10 C9 Fe1 70.7(6) . . ?
C8 C10 C9 109.0(9) . . ?
C8 C10 Fe1 70.3(6) . . ?
C9 C10 Fe1 69.7(6) . . ?
C3 Fe1 C3 180.000(5) 3_566 . ?
C3 Fe1 C6 50.3(7) 3_566 3_566 ?
C3 Fe1 C6 129.7(7) . 3_566 ?
C3 Fe1 C6 129.7(7) 3_566 . ?
C3 Fe1 C6 50.3(7) . . ?
C6 Fe1 C6 180.0(7) 3_566 . ?
C3 Fe1 C2 41.2(5) 3_566 3_566 ?
C3 Fe1 C2 138.8(5) . 3_566 ?
C6 Fe1 C2 68.7(7) 3_566 3_566 ?
C6 Fe1 C2 111.3(7) . 3_566 ?
C3 Fe1 C2 138.8(5) 3_566 . ?
C3 Fe1 C2 41.2(5) . . ?
C6 Fe1 C2 111.3(7) 3_566 . ?
C6 Fe1 C2 68.7(7) . . ?
C2 Fe1 C2 180.000(5) 3_566 . ?
C3 Fe1 C5 66.7(10) 3_566 3_566 ?
C3 Fe1 C5 113.3(11) . 3_566 ?
C6 Fe1 C5 23.7(5) 3_566 3_566 ?
C6 Fe1 C5 156.3(5) . 3_566 ?
C2 Fe1 C5 68.4(10) 3_566 3_566 ?
C2 Fe1 C5 111.6(10) . 3_566 ?
C3 Fe1 C5 113.3(11) 3_566 . ?
C3 Fe1 C5 66.7(10) . . ?
C6 Fe1 C5 156.3(5) 3_566 . ?
C6 Fe1 C5 23.7(5) . . ?
C2 Fe1 C5 111.6(10) 3_566 . ?
C2 Fe1 C5 68.4(10) . . ?
C5 Fe1 C5 180.000(2) 3_566 . ?
C3 Fe1 C7 66.5(7) 3_566 3_566 ?
C3 Fe1 C7 113.5(7) . 3_566 ?
C6 Fe1 C7 40.0(3) 3_566 3_566 ?
C6 Fe1 C7 140.0(3) . 3_566 ?
C2 Fe1 C7 53.0(7) 3_566 3_566 ?
C2 Fe1 C7 127.0(7) . 3_566 ?
C5 Fe1 C7 21.4(5) 3_566 3_566 ?
C5 Fe1 C7 158.6(5) . 3_566 ?
C3 Fe1 C7 113.5(7) 3_566 . ?
C3 Fe1 C7 66.5(7) . . ?
C6 Fe1 C7 140.0(3) 3_566 . ?
C6 Fe1 C7 40.0(3) . . ?
C2 Fe1 C7 127.0(7) 3_566 . ?
C2 Fe1 C7 53.0(7) . . ?
C5 Fe1 C7 158.6(5) 3_566 . ?
C5 Fe1 C7 21.4(5) . . ?
C7 Fe1 C7 180.0(5) 3_566 . ?
C3 Fe1 C9 54.1(7) 3_566 3_566 ?
C3 Fe1 C9 125.9(7) . 3_566 ?
C6 Fe1 C9 66.2(5) 3_566 3_566 ?
C6 Fe1 C9 113.8(5) . 3_566 ?
C2 Fe1 C9 17.6(6) 3_566 3_566 ?
C2 Fe1 C9 162.4(6) . 3_566 ?
C5 Fe1 C9 58.6(6) 3_566 3_566 ?
C5 Fe1 C9 121.4(6) . 3_566 ?
C7 Fe1 C9 39.6(3) 3_566 3_566 ?
C7 Fe1 C9 140.4(3) . 3_566 ?
C3 Fe1 C9 125.9(7) 3_566 . ?
C3 Fe1 C9 54.1(7) . . ?
C6 Fe1 C9 113.8(5) 3_566 . ?
C6 Fe1 C9 66.2(5) . . ?
C2 Fe1 C9 162.4(6) 3_566 . ?
C2 Fe1 C9 17.6(6) . . ?
C5 Fe1 C9 121.4(6) 3_566 . ?
C5 Fe1 C9 58.6(6) . . ?
C7 Fe1 C9 140.4(3) 3_566 . ?
C7 Fe1 C9 39.6(3) . . ?
C9 Fe1 C9 180.000(2) 3_566 . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        28.83
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.096




