#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:09:44 +0100 (vie 25 de mar de 2016) $
#$Revision: 180063 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050978.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_7050978
loop_
_publ_author_name
'Braga, Dario'
'Eckert, Matthieu'
'Fraccastoro, Matteo'
'Maini, Lucia'
'Grepioni, Fabrizia'
'Caneschi, Andrea'
'Sessoli, Roberta'
_publ_section_title
;
 The hydrogen oxalate anion allows one-dimensional columnar aggregation
 of organometallic sandwich cations
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1280
_journal_paper_doi               10.1039/b205782d
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C23 H32 Fe O6'
_chemical_formula_weight         460.34
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.08(4)
_cell_angle_beta                 95.36(3)
_cell_angle_gamma                99.83(2)
_cell_formula_units_Z            2
_cell_length_a                   8.970(2)
_cell_length_b                   9.976(4)
_cell_length_c                   13.019(5)
_cell_measurement_temperature    253(2)
_cell_volume                     1107.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4070
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0810P)²+0.6631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                2212
_reflns_number_total             3884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205782d.txt
_cod_data_source_block           me002
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1107.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe1 Fe 0.43533(8) 0.25198(7) 0.74935(6) 0.0275(2) Uani 1 1 d . . .
C1 C 0.4736(3) 0.2268(2) 0.59002(17) 0.0401(13) Uani 1 1 d G . .
C2 C 0.3147(2) 0.1914(2) 0.59497(17) 0.0400(13) Uani 1 1 d G . .
C3 C 0.2899(2) 0.0776(2) 0.64405(18) 0.0409(13) Uani 1 1 d G . .
C4 C 0.4335(3) 0.0425(2) 0.66943(18) 0.0377(12) Uani 1 1 d G . .
C5 C 0.5471(2) 0.1348(2) 0.63603(17) 0.0394(12) Uani 1 1 d G . .
C6 C 0.5510(4) 0.3419(3) 0.5439(3) 0.0651(18) Uani 1 1 d G . .
H6A H 0.6589 0.3440 0.5503 0.098 Uiso 1 1 calc R . .
H6B H 0.5327 0.4306 0.5820 0.098 Uiso 1 1 calc R . .
H6C H 0.5105 0.3244 0.4702 0.098 Uiso 1 1 calc R . .
C7 C 0.1934(3) 0.2624(3) 0.5551(3) 0.0608(17) Uani 1 1 d G . .
H7A H 0.2401 0.3362 0.5253 0.091 Uiso 1 1 calc R . .
H7B H 0.1426 0.3012 0.6132 0.091 Uiso 1 1 calc R . .
H7C H 0.1205 0.1949 0.5014 0.091 Uiso 1 1 calc R . .
C8 C 0.1376(3) 0.0063(3) 0.6655(3) 0.0670(19) Uani 1 1 d G . .
H8A H 0.1521 -0.0675 0.6994 0.101 Uiso 1 1 calc R . .
H8B H 0.0709 -0.0327 0.5995 0.101 Uiso 1 1 calc R . .
H8C H 0.0930 0.0736 0.7113 0.101 Uiso 1 1 calc R . .
C9 C 0.4607(4) -0.0725(3) 0.7226(3) 0.0618(17) Uani 1 1 d G . .
H9A H 0.5677 -0.0743 0.7307 0.093 Uiso 1 1 calc R . .
H9B H 0.4047 -0.1613 0.6795 0.093 Uiso 1 1 calc R . .
H9C H 0.4268 -0.0550 0.7913 0.093 Uiso 1 1 calc R . .
C10 C 0.7161(2) 0.1350(4) 0.6474(3) 0.0575(16) Uani 1 1 d G . .
H10A H 0.7678 0.2076 0.6186 0.086 Uiso 1 1 calc R . .
H10B H 0.7330 0.0456 0.6096 0.086 Uiso 1 1 calc R . .
H10C H 0.7551 0.1518 0.7214 0.086 Uiso 1 1 calc R . .
C11 C 0.4368(3) 0.4606(2) 0.82712(17) 0.0387(12) Uani 1 1 d G . .
C12 C 0.3228(2) 0.3694(2) 0.86105(17) 0.0364(12) Uani 1 1 d G . .
C13 C 0.3957(2) 0.2782(2) 0.90837(17) 0.0352(12) Uani 1 1 d G . .
C14 C 0.5547(2) 0.3130(2) 0.90368(17) 0.0374(12) Uani 1 1 d G . .
C15 C 0.5801(2) 0.4257(2) 0.85346(18) 0.0364(12) Uani 1 1 d G . .
C16 C 0.4102(4) 0.5745(3) 0.7726(3) 0.0610(17) Uani 1 1 d G . .
H16A H 0.5060 0.6209 0.7581 0.091 Uiso 1 1 calc R . .
H16B H 0.3648 0.6415 0.8181 0.091 Uiso 1 1 calc R . .
H16C H 0.3430 0.5337 0.7070 0.091 Uiso 1 1 calc R . .
C17 C 0.1538(2) 0.3694(4) 0.8489(3) 0.0580(16) Uani 1 1 d G . .
H17A H 0.1017 0.2976 0.8784 0.087 Uiso 1 1 calc R . .
H17B H 0.1151 0.3515 0.7748 0.087 Uiso 1 1 calc R . .
H17C H 0.1369 0.4592 0.8859 0.087 Uiso 1 1 calc R . .
C18 C 0.3178(3) 0.1643(3) 0.9554(3) 0.0656(18) Uani 1 1 d G . .
H18A H 0.2099 0.1623 0.9486 0.098 Uiso 1 1 calc R . .
H18B H 0.3578 0.1829 1.0293 0.098 Uiso 1 1 calc R . .
H18C H 0.3360 0.0751 0.9182 0.098 Uiso 1 1 calc R . .
C19 C 0.6756(3) 0.2425(3) 0.9448(3) 0.0576(17) Uani 1 1 d G . .
H19A H 0.7739 0.2857 0.9320 0.086 Uiso 1 1 calc R . .
H19B H 0.6540 0.1447 0.9088 0.086 Uiso 1 1 calc R . .
H19C H 0.6758 0.2524 1.0199 0.086 Uiso 1 1 calc R . .
C20 C 0.7327(3) 0.4961(3) 0.8319(3) 0.0592(17) Uani 1 1 d G . .
H20A H 0.7186 0.5691 0.7971 0.089 Uiso 1 1 calc R . .
H20B H 0.7774 0.4281 0.7868 0.089 Uiso 1 1 calc R . .
H20C H 0.7992 0.5358 0.8979 0.089 Uiso 1 1 calc R . .
C21 C 0.1175(6) 0.1499(5) 1.1996(4) 0.0379(12) Uani 1 1 d . . .
C22 C -0.0095(5) 0.1997(5) 1.1391(4) 0.0356(11) Uani 1 1 d . . .
O1 O 0.1509(4) 0.0303(4) 1.1489(3) 0.0493(10) Uani 1 1 d . . .
O2 O 0.1837(5) 0.2141(4) 1.2856(3) 0.0586(11) Uani 1 1 d . . .
O3 O -0.0501(5) 0.1349(4) 1.0452(3) 0.0631(12) Uani 1 1 d . . .
O4 O -0.0573(4) 0.3025(4) 1.1880(3) 0.0529(10) Uani 1 1 d . . .
O6 O -0.0413(5) 0.5254(4) 0.6299(3) 0.0589(11) Uani 1 1 d . . .
O5 O 0.1246(5) 0.6563(5) 0.5593(3) 0.0701(13) Uani 1 1 d . . .
C23 C 0.0276(6) 0.5548(6) 0.5536(4) 0.0406(12) Uani 1 1 d . . .
H100 H 0.0933 0.0056 1.0744 0.050 Uiso 1 1 d . . .
H600 H -0.0050 0.6210 0.6946 0.050 Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C15 Fe1 C14 39.7 . . ?
C15 Fe1 C11 39.7 . . ?
C14 Fe1 C11 66.56(7) . . ?
C15 Fe1 C2 140.24(11) . . ?
C14 Fe1 C2 179.68(10) . . ?
C11 Fe1 C2 113.21(10) . . ?
C15 Fe1 C13 66.53(7) . . ?
C14 Fe1 C13 39.6 . . ?
C11 Fe1 C13 66.43(7) . . ?
C2 Fe1 C13 140.14(11) . . ?
C15 Fe1 C1 113.48(11) . . ?
C14 Fe1 C1 140.69(11) . . ?
C11 Fe1 C1 113.24(10) . . ?
C2 Fe1 C1 39.6 . . ?
C13 Fe1 C1 179.52(10) . . ?
C15 Fe1 C12 66.50(7) . . ?
C14 Fe1 C12 66.46(6) . . ?
C11 Fe1 C12 39.6 . . ?
C2 Fe1 C12 113.23(10) . . ?
C13 Fe1 C12 39.5 . . ?
C1 Fe1 C12 140.00(10) . . ?
C15 Fe1 C3 179.75(11) . . ?
C14 Fe1 C3 140.53(11) . . ?
C11 Fe1 C3 140.30(10) . . ?
C2 Fe1 C3 39.5 . . ?
C13 Fe1 C3 113.70(11) . . ?
C1 Fe1 C3 66.29(7) . . ?
C12 Fe1 C3 113.63(10) . . ?
C15 Fe1 C5 113.73(10) . . ?
C14 Fe1 C5 114.07(10) . . ?
C11 Fe1 C5 140.29(11) . . ?
C2 Fe1 C5 66.25(6) . . ?
C13 Fe1 C5 141.03(10) . . ?
C1 Fe1 C5 39.4 . . ?
C12 Fe1 C5 179.43(10) . . ?
C3 Fe1 C5 66.15(6) . . ?
C15 Fe1 C4 140.62(10) . . ?
C14 Fe1 C4 114.01(10) . . ?
C11 Fe1 C4 179.37(10) . . ?
C2 Fe1 C4 66.23(7) . . ?
C13 Fe1 C4 114.16(10) . . ?
C1 Fe1 C4 66.16(7) . . ?
C12 Fe1 C4 140.79(11) . . ?
C3 Fe1 C4 39.4 . . ?
C5 Fe1 C4 39.4 . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 126.0 . . ?
C5 C1 C6 126.0 . . ?
C2 C1 Fe1 70.09(8) . . ?
C5 C1 Fe1 70.58(8) . . ?
C6 C1 Fe1 124.93(8) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 126.0 . . ?
C3 C2 C7 126.0 . . ?
C1 C2 Fe1 70.36(8) . . ?
C3 C2 Fe1 70.45(8) . . ?
C7 C2 Fe1 124.79(7) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 126.0 . . ?
C2 C3 C8 126.0 . . ?
C4 C3 Fe1 70.56(8) . . ?
C2 C3 Fe1 70.02(8) . . ?
C8 C3 Fe1 125.01(8) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C9 126.0 . . ?
C3 C4 C9 126.0 . . ?
C5 C4 Fe1 70.27(8) . . ?
C3 C4 Fe1 70.03(8) . . ?
C9 C4 Fe1 125.29(7) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C10 126.0 . . ?
C1 C5 C10 126.0 . . ?
C4 C5 Fe1 70.37(8) . . ?
C1 C5 Fe1 69.98(8) . . ?
C10 C5 Fe1 125.24(8) . . ?
C12 C11 C15 108.0 . . ?
C12 C11 C16 126.0 . . ?
C15 C11 C16 126.0 . . ?
C12 C11 Fe1 70.43(8) . . ?
C15 C11 Fe1 69.96(8) . . ?
C16 C11 Fe1 125.20(7) . . ?
C13 C12 C11 108.0 . . ?
C13 C12 C17 126.0 . . ?
C11 C12 C17 126.0 . . ?
C13 C12 Fe1 70.16(8) . . ?
C11 C12 Fe1 70.01(8) . . ?
C17 C12 Fe1 125.42(7) . . ?
C12 C13 C14 108.0 . . ?
C12 C13 C18 126.0 . . ?
C14 C13 C18 126.0 . . ?
C12 C13 Fe1 70.32(8) . . ?
C14 C13 Fe1 69.93(8) . . ?
C18 C13 Fe1 125.34(8) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 C19 126.0 . . ?
C13 C14 C19 126.0 . . ?
C15 C14 Fe1 70.07(8) . . ?
C13 C14 Fe1 70.45(8) . . ?
C19 C14 Fe1 125.07(7) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 C20 126.0 . . ?
C11 C15 C20 126.0 . . ?
C14 C15 Fe1 70.23(8) . . ?
C11 C15 Fe1 70.37(8) . . ?
C20 C15 Fe1 124.99(7) . . ?
O2 C21 O1 121.7(5) . . ?
O2 C21 C22 123.4(5) . . ?
O1 C21 C22 114.9(4) . . ?
O3 C22 O4 126.8(5) . . ?
O3 C22 C21 115.8(4) . . ?
O4 C22 C21 117.4(4) . . ?
O5 C23 O6 126.3(5) . . ?
O5 C23 C23 120.3(7) . 2_566 ?
O6 C23 C23 113.3(6) . 2_566 ?
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
Fe1 C15 2.090(3) . ?
Fe1 C14 2.092(2) . ?
Fe1 C11 2.095(2) . ?
Fe1 C2 2.097(2) . ?
Fe1 C13 2.099(2) . ?
Fe1 C1 2.100(2) . ?
Fe1 C12 2.101(2) . ?
Fe1 C3 2.102(3) . ?
Fe1 C5 2.108(2) . ?
Fe1 C4 2.109(2) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.5095 . ?
C2 C3 1.4200 . ?
C2 C7 1.5095 . ?
C3 C4 1.4200 . ?
C3 C8 1.5095 . ?
C4 C5 1.4200 . ?
C4 C9 1.5095 . ?
C5 C10 1.5095 . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C11 C16 1.5095 . ?
C12 C13 1.4200 . ?
C12 C17 1.5095 . ?
C13 C14 1.4200 . ?
C13 C18 1.5095 . ?
C14 C15 1.4200 . ?
C14 C19 1.5095 . ?
C15 C20 1.5095 . ?
C21 O2 1.199(6) . ?
C21 O1 1.324(6) . ?
C21 C22 1.538(7) . ?
C22 O3 1.235(6) . ?
C22 O4 1.244(6) . ?
O6 C23 1.280(6) . ?
O5 C23 1.201(6) . ?
C23 C23 1.544(10) 2_566 ?
