#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:09:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180063 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050975.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_7050975
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            'C14 H15 Cr O5'
_chemical_formula_weight         315.26
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.35(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.778(6)
_cell_length_b                   17.963(7)
_cell_length_c                   11.030(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1325.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.738
_diffrn_measured_fraction_theta_max 0.738
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2227
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0013(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0473
_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)+(0.0813P)²+0.6725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                1438
_reflns_number_total             2124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205782d.txt
_cod_data_source_block           me001
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7050975
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
Cr1 Cr -0.31055(9) 0.84387(4) -0.37826(6) 0.0268(3) Uani 1 1 d . . .
C1 C -0.5413(3) 0.90706(13) -0.3152(3) 0.0466(13) Uani 1 1 d G . .
H1 H -0.5425 0.9560 -0.2881 0.056 Uiso 1 1 calc R . .
C2 C -0.5996(2) 0.89073(13) -0.4390(2) 0.0448(13) Uani 1 1 d G . .
H2 H -0.6399 0.9288 -0.4947 0.054 Uiso 1 1 calc R . .
C3 C -0.5977(2) 0.81752(15) -0.4796(2) 0.0410(12) Uani 1 1 d G . .
H3 H -0.6367 0.8066 -0.5625 0.049 Uiso 1 1 calc R . .
C4 C -0.5374(3) 0.76063(12) -0.3964(2) 0.0406(12) Uani 1 1 d G . .
H4 H -0.5362 0.7116 -0.4235 0.049 Uiso 1 1 calc R . .
C5 C -0.4791(3) 0.77696(15) -0.2726(2) 0.0437(13) Uani 1 1 d G . .
H5 H -0.4388 0.7389 -0.2169 0.052 Uiso 1 1 calc R . .
C6 C -0.4810(3) 0.85017(17) -0.23199(18) 0.0510(15) Uani 1 1 d G . .
H6 H -0.4420 0.8611 -0.1491 0.061 Uiso 1 1 calc R . .
C7 C -0.1470(3) 0.90741(14) -0.4950(2) 0.0468(13) Uani 1 1 d G . .
H7 H -0.1891 0.9433 -0.5543 0.056 Uiso 1 1 calc R . .
C8 C -0.1465(3) 0.83270(16) -0.5278(2) 0.0483(14) Uani 1 1 d G . .
H8 H -0.1883 0.8186 -0.6091 0.058 Uiso 1 1 calc R . .
C9 C -0.0836(3) 0.77902(14) -0.4392(3) 0.0539(15) Uani 1 1 d G . .
H9 H -0.0833 0.7290 -0.4612 0.065 Uiso 1 1 calc R . .
C10 C -0.0212(2) 0.80002(17) -0.3178(3) 0.0634(18) Uani 1 1 d G . .
H10 H 0.0209 0.7641 -0.2585 0.076 Uiso 1 1 calc R . .
C11 C -0.0217(2) 0.87473(18) -0.2849(2) 0.0659(19) Uani 1 1 d G . .
H11 H 0.0201 0.8888 -0.2037 0.079 Uiso 1 1 calc R . .
C12 C -0.0846(3) 0.92842(14) -0.3735(3) 0.0548(15) Uani 1 1 d G . .
H12 H -0.0850 0.9784 -0.3516 0.066 Uiso 1 1 calc R . .
C100 C -0.2345(6) 0.5658(3) -0.4246(4) 0.0353(11) Uani 1 1 d . . .
C200 C -0.1947(7) 0.5938(3) -0.2920(4) 0.0350(11) Uani 1 1 d . . .
O100 O -0.2396(6) 0.4943(2) -0.4319(4) 0.0584(11) Uani 1 1 d . . .
H100 H -0.257(9) 0.485(4) -0.510(6) 0.09(2) Uiso 1 1 d . . .
O101 O -0.2586(8) 0.6069(2) -0.5100(3) 0.0759(14) Uani 1 1 d . . .
O200 O -0.0179(5) 0.6079(2) -0.2494(3) 0.0577(11) Uani 1 1 d . . .
O201 O -0.3419(5) 0.60098(19) -0.2392(3) 0.0437(9) Uani 1 1 d . . .
O300 O -0.2900(8) 0.4326(4) -0.6400(6) 0.100(2) Uani 1 1 d . . .
H300 H -0.378(9) 0.424(3) -0.673(5) 0.05(2) Uiso 1 1 d . . .
H301 H -0.208(12) 0.419(4) -0.661(7) 0.10(3) 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'
Cr Cr 0.3209 0.6236 '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
C10 Cr1 C9 38.2 . . ?
C10 Cr1 C4 112.69(10) . . ?
C9 Cr1 C4 97.71(9) . . ?
C10 Cr1 C5 99.74(9) . . ?
C9 Cr1 C5 110.12(9) . . ?
C4 Cr1 C5 38.1 . . ?
C10 Cr1 C11 38.2 . . ?
C9 Cr1 C11 68.9 . . ?
C4 Cr1 C11 145.07(9) . . ?
C5 Cr1 C11 114.48(9) . . ?
C10 Cr1 C3 143.26(10) . . ?
C9 Cr1 C3 110.99(10) . . ?
C4 Cr1 C3 38.0 . . ?
C5 Cr1 C3 68.7 . . ?
C11 Cr1 C3 176.73(10) . . ?
C10 Cr1 C6 111.64(9) . . ?
C9 Cr1 C6 140.99(9) . . ?
C4 Cr1 C6 68.7 . . ?
C5 Cr1 C6 38.0 . . ?
C11 Cr1 C6 100.87(9) . . ?
C3 Cr1 C6 81.3 . . ?
C10 Cr1 C2 178.64(10) . . ?
C9 Cr1 C2 142.25(10) . . ?
C4 Cr1 C2 68.7 . . ?
C5 Cr1 C2 81.3 . . ?
C11 Cr1 C2 140.54(10) . . ?
C3 Cr1 C2 38.0 . . ?
C6 Cr1 C2 68.6 . . ?
C10 Cr1 C1 141.60(10) . . ?
C9 Cr1 C1 178.77(10) . . ?
C4 Cr1 C1 81.3 . . ?
C5 Cr1 C1 68.7 . . ?
C11 Cr1 C1 111.58(10) . . ?
C3 Cr1 C1 68.6 . . ?
C6 Cr1 C1 38.0 . . ?
C2 Cr1 C1 37.9 . . ?
C10 Cr1 C8 68.8 . . ?
C9 Cr1 C8 38.0 . . ?
C4 Cr1 C8 108.59(9) . . ?
C5 Cr1 C8 139.42(10) . . ?
C11 Cr1 C8 81.1 . . ?
C3 Cr1 C8 96.82(9) . . ?
C6 Cr1 C8 177.28(10) . . ?
C2 Cr1 C8 111.03(9) . . ?
C1 Cr1 C8 142.97(9) . . ?
C10 Cr1 C12 68.6 . . ?
C9 Cr1 C12 81.1 . . ?
C4 Cr1 C12 176.06(9) . . ?
C5 Cr1 C12 145.86(9) . . ?
C11 Cr1 C12 37.9 . . ?
C3 Cr1 C12 138.96(9) . . ?
C6 Cr1 C12 114.51(9) . . ?
C2 Cr1 C12 110.01(10) . . ?
C1 Cr1 C12 99.94(9) . . ?
C8 Cr1 C12 68.2 . . ?
C10 Cr1 C7 81.1 . . ?
C9 Cr1 C7 68.4 . . ?
C4 Cr1 C7 138.44(9) . . ?
C5 Cr1 C7 176.44(10) . . ?
C11 Cr1 C7 68.3 . . ?
C3 Cr1 C7 108.53(9) . . ?
C6 Cr1 C7 144.77(10) . . ?
C2 Cr1 C7 97.93(9) . . ?
C1 Cr1 C7 112.77(9) . . ?
C8 Cr1 C7 37.7 . . ?
C12 Cr1 C7 37.6 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Cr1 71.0 . . ?
C6 C1 Cr1 70.9 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
Cr1 C1 H1 130.7 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 Cr1 70.88(6) . . ?
C1 C2 Cr1 71.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
Cr1 C2 H2 130.7 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 Cr1 70.9 . . ?
C2 C3 Cr1 71.14(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
Cr1 C3 H3 130.6 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 Cr1 71.1 . . ?
C5 C4 Cr1 71.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
Cr1 C4 H4 130.5 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 Cr1 71.0 . . ?
C6 C5 Cr1 71.12(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
Cr1 C5 H5 130.5 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 Cr1 70.85(5) . . ?
C1 C6 Cr1 71.1 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
Cr1 C6 H6 130.6 . . ?
C12 C7 C8 120.0 . . ?
C12 C7 Cr1 71.0 . . ?
C8 C7 Cr1 70.61(5) . . ?
C12 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
Cr1 C7 H7 131.2 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 Cr1 70.2 . . ?
C7 C8 Cr1 71.67(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
Cr1 C8 H8 130.7 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 Cr1 70.6 . . ?
C8 C9 Cr1 71.7 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
Cr1 C9 H9 130.1 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 Cr1 71.1 . . ?
C11 C10 Cr1 71.45(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
Cr1 C10 H10 130.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 Cr1 71.8 . . ?
C10 C11 Cr1 70.37(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
Cr1 C11 H11 130.4 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 Cr1 70.3 . . ?
C7 C12 Cr1 71.4 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
Cr1 C12 H12 131.0 . . ?
O101 C100 O100 124.9(4) . . ?
O101 C100 C200 122.4(4) . . ?
O100 C100 C200 112.7(4) . . ?
O200 C200 O201 127.0(4) . . ?
O200 C200 C100 116.1(4) . . ?
O201 C200 C100 116.9(4) . . ?
C100 O100 H100 105(4) . . ?
H300 O300 H301 116(8) . . ?
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
Cr1 C10 2.118(2) . ?
Cr1 C9 2.124(2) . ?
Cr1 C4 2.131(2) . ?
Cr1 C5 2.1312(18) . ?
Cr1 C11 2.132(2) . ?
Cr1 C3 2.134(2) . ?
Cr1 C6 2.1346(19) . ?
Cr1 C2 2.138(2) . ?
Cr1 C1 2.138(2) . ?
Cr1 C8 2.1434(19) . ?
Cr1 C12 2.151(2) . ?
Cr1 C7 2.1570(18) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.3901 . ?
C7 C8 1.3901 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3899 . ?
C9 H9 0.9300 . ?
C10 C11 1.3901 . ?
C10 H10 0.9300 . ?
C11 C12 1.3899 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C100 O101 1.186(6) . ?
C100 O100 1.287(6) . ?
C100 C200 1.529(6) . ?
C200 O200 1.240(6) . ?
C200 O201 1.241(5) . ?
O100 H100 0.86(7) . ?
O300 H300 0.67(6) . ?
O300 H301 0.68(8) . ?
