#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033933.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7033933
loop_
_publ_author_name
'Miyamoto, Yasuhiro'
'Takamizawa, Satoshi'
_publ_section_title
;
 Deformation twinning of ferrocene crystals assisted by the rotational
 mobility of cyclopentadienyl rings.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5688
_journal_page_last               5691
_journal_paper_doi               10.1039/c4dt03922j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C10 H10 Ni'
_chemical_formula_weight         188.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-31 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.895(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9142(9)
_cell_length_b                   7.8676(11)
_cell_length_c                   9.1622(13)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      56.522
_cell_measurement_theta_min      6.825
_cell_volume                     426.09(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3029
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.5485
_exptl_absorpt_correction_T_min  0.4056
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polygonal
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1053
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                850
_reflns_number_total             1053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03922j2.cif
_cod_data_source_block           nickelocene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033930--7033937.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7033933
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av_uneti/neti'    0.0223
#END Tags that were not found in dictionaries
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'
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 . .
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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
