#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:08:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180377 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/46/7204611.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_7204611
loop_
_publ_author_name
'Braga, Dario'
'Maini, Lucia'
'Mazzotti, Michele'
'Rubini, Katia'
'Grepioni, Fabrizia'
_publ_section_title
;
 Reversible gas?solid reactions between the organometallic zwitterion
 [CoIII(?5-C5H4COOH)(?5-C5H4COO)] and vapours of difluoro- and
 chloro-acetic acids
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              154
_journal_paper_doi               10.1039/b301952g
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C14 H12 Co F O6'
_chemical_formula_weight         354.17
_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                 100.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8330(16)
_cell_length_b                   11.696(2)
_cell_length_c                   14.435(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1301.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2369
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0437
_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)+(0.0930P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                1621
_reflns_number_total             2277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301952g.txt
_cod_data_source_block           2-[H2CFCOO]
_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               7204611
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
Co1 Co 0.01082(5) 0.74846(4) 0.83915(3) 0.0211(2) Uani 1 1 d . . .
C1 C -0.0343(3) 0.8944(2) 0.90784(13) 0.0295(8) Uani 1 1 d G . .
H1A H -0.0702 0.8988 0.9694 0.035 Uiso 1 1 calc R . .
C2 C -0.1466(2) 0.8890(2) 0.81928(17) 0.0341(8) Uani 1 1 d G . .
H2A H -0.2736 0.8886 0.8090 0.041 Uiso 1 1 calc R . .
C3 C -0.0424(3) 0.8833(2) 0.74821(12) 0.0377(9) Uani 1 1 d G . .
H3A H -0.0850 0.8781 0.6803 0.045 Uiso 1 1 calc R . .
C4 C 0.1342(3) 0.8852(2) 0.79285(15) 0.0326(8) Uani 1 1 d G . .
H4A H 0.2349 0.8818 0.7612 0.039 Uiso 1 1 calc R . .
C5 C 0.1393(2) 0.8920(2) 0.89151(14) 0.0258(7) Uani 1 1 d G . .
C6 C 0.2935(5) 0.8886(3) 0.9686(3) 0.0301(8) Uani 1 1 d . . .
O1 O 0.2772(3) 0.8936(3) 1.04954(18) 0.0416(7) Uani 1 1 d . . .
O2 O 0.4383(3) 0.8779(2) 0.9364(2) 0.0375(7) Uani 1 1 d . . .
C7 C 0.0264(3) 0.6124(2) 0.92860(11) 0.0275(7) Uani 1 1 d G . .
H7A H 0.0431 0.6164 0.9974 0.033 Uiso 1 1 calc R . .
C8 C -0.1355(2) 0.6119(2) 0.86624(16) 0.0338(8) Uani 1 1 d G . .
H8A H -0.2501 0.6156 0.8845 0.041 Uiso 1 1 calc R . .
C9 C -0.1021(2) 0.6062(2) 0.77280(13) 0.0310(8) Uani 1 1 d G . .
H9A H -0.1896 0.6052 0.7152 0.037 Uiso 1 1 calc R . .
C10 C 0.0805(3) 0.6031(2) 0.77742(13) 0.0284(8) Uani 1 1 d G . .
H10A H 0.1411 0.5995 0.7236 0.034 Uiso 1 1 calc R . .
C11 C 0.1598(2) 0.6070(2) 0.87371(15) 0.0248(7) Uani 1 1 d G . .
C12 C 0.3497(4) 0.6116(3) 0.9085(2) 0.0266(8) Uani 1 1 d . . .
O3 O 0.4524(3) 0.6064(2) 0.85505(19) 0.0402(7) Uani 1 1 d . . .
O4 O 0.3887(3) 0.6241(2) 0.99958(18) 0.0369(7) Uani 1 1 d . . .
C13 C 0.7723(4) 0.7528(3) 1.0882(2) 0.0261(8) Uani 1 1 d . . .
C14 C 0.9509(5) 0.7606(3) 1.1493(3) 0.0348(9) Uani 1 1 d . . .
H14A H 1.0276 0.8034 1.1161 0.042 Uiso 1 1 calc R . .
H14B H 0.9425 0.8014 1.2068 0.042 Uiso 1 1 calc R . .
O5 O 0.7092(3) 0.8489(2) 1.0626(2) 0.0406(7) Uani 1 1 d . . .
O6 O 0.7066(3) 0.6573(2) 1.07005(19) 0.0396(7) Uani 1 1 d . . .
F1 F 1.0198(3) 0.6536(2) 1.1714(2) 0.0654(8) Uani 1 1 d . . .
H400 H 0.487(6) 0.629(4) 1.013(3) 0.046(14) Uiso 1 1 d . . .
H200 H 0.518(6) 0.876(4) 0.986(3) 0.048(13) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
C5 Co1 C1 40.8 . . ?
C5 Co1 C11 110.80(9) . . ?
C1 Co1 C11 134.68(9) . . ?
C5 Co1 C10 134.29(9) . . ?
C1 Co1 C10 174.34(9) . . ?
C11 Co1 C10 40.8 . . ?
C5 Co1 C7 116.00(9) . . ?
C1 Co1 C7 110.00(9) . . ?
C11 Co1 C7 40.8 . . ?
C10 Co1 C7 68.61(5) . . ?
C5 Co1 C4 40.8 . . ?
C1 Co1 C4 68.61(6) . . ?
C11 Co1 C4 115.65(9) . . ?
C10 Co1 C4 109.37(9) . . ?
C7 Co1 C4 147.11(10) . . ?
C5 Co1 C9 172.86(10) . . ?
C1 Co1 C9 144.47(9) . . ?
C11 Co1 C9 68.59(6) . . ?
C10 Co1 C9 40.7 . . ?
C7 Co1 C9 68.52(6) . . ?
C4 Co1 C9 132.52(10) . . ?
C5 Co1 C8 146.28(9) . . ?
C1 Co1 C8 114.27(9) . . ?
C11 Co1 C8 68.57(6) . . ?
C10 Co1 C8 68.53(6) . . ?
C7 Co1 C8 40.7 . . ?
C4 Co1 C8 171.50(10) . . ?
C9 Co1 C8 40.7 . . ?
C5 Co1 C2 68.58(6) . . ?
C1 Co1 C2 40.7 . . ?
C11 Co1 C2 173.46(10) . . ?
C10 Co1 C2 144.16(9) . . ?
C7 Co1 C2 133.13(10) . . ?
C4 Co1 C2 68.44(6) . . ?
C9 Co1 C2 112.89(9) . . ?
C8 Co1 C2 108.11(9) . . ?
C5 Co1 C3 68.52(6) . . ?
C1 Co1 C3 68.48(6) . . ?
C11 Co1 C3 145.75(10) . . ?
C10 Co1 C3 113.72(9) . . ?
C7 Co1 C3 171.79(10) . . ?
C4 Co1 C3 40.6 . . ?
C9 Co1 C3 107.73(9) . . ?
C8 Co1 C3 131.83(10) . . ?
C2 Co1 C3 40.6 . . ?
C2 C1 C5 108.0 . . ?
C2 C1 Co1 69.97(9) . . ?
C5 C1 Co1 69.49(9) . . ?
C2 C1 H1A 126.0 . . ?
C5 C1 H1A 126.0 . . ?
Co1 C1 H1A 126.0 . . ?
C1 C2 C3 108.0 . . ?
C1 C2 Co1 69.30(9) . . ?
C3 C2 Co1 69.81(10) . . ?
C1 C2 H2A 126.0 . . ?
C3 C2 H2A 126.0 . . ?
Co1 C2 H2A 126.0 . . ?
C4 C3 C2 108.0 . . ?
C4 C3 Co1 69.42(9) . . ?
C2 C3 Co1 69.58(9) . . ?
C4 C3 H3A 126.0 . . ?
C2 C3 H3A 126.0 . . ?
Co1 C3 H3A 126.0 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 Co1 69.33(10) . . ?
C3 C4 Co1 69.94(9) . . ?
C5 C4 H4A 126.0 . . ?
C3 C4 H4A 126.0 . . ?
Co1 C4 H4A 126.0 . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C6 128.5(2) . . ?
C1 C5 C6 123.3(2) . . ?
C4 C5 Co1 69.88(10) . . ?
C1 C5 Co1 69.66(9) . . ?
C6 C5 Co1 122.6(2) . . ?
O1 C6 O2 126.8(4) . . ?
O1 C6 C5 121.0(3) . . ?
O2 C6 C5 112.2(3) . . ?
C6 O2 H200 105(3) . . ?
C8 C7 C11 108.0 . . ?
C8 C7 Co1 69.80(9) . . ?
C11 C7 Co1 69.47(9) . . ?
C8 C7 H7A 126.0 . . ?
C11 C7 H7A 126.0 . . ?
Co1 C7 H7A 126.0 . . ?
C7 C8 C9 108.0 . . ?
C7 C8 Co1 69.49(9) . . ?
C9 C8 Co1 69.62(9) . . ?
C7 C8 H8A 126.0 . . ?
C9 C8 H8A 126.0 . . ?
Co1 C8 H8A 126.0 . . ?
C10 C9 C8 108.0 . . ?
C10 C9 Co1 69.45(9) . . ?
C8 C9 Co1 69.70(9) . . ?
C10 C9 H9A 126.0 . . ?
C8 C9 H9A 126.0 . . ?
Co1 C9 H9A 126.0 . . ?
C11 C10 C9 108.0 . . ?
C11 C10 Co1 69.52(9) . . ?
C9 C10 Co1 69.81(9) . . ?
C11 C10 H10A 126.0 . . ?
C9 C10 H10A 126.0 . . ?
Co1 C10 H10A 126.0 . . ?
C10 C11 C7 108.0 . . ?
C10 C11 C12 124.9(2) . . ?
C7 C11 C12 127.0(2) . . ?
C10 C11 Co1 69.67(9) . . ?
C7 C11 Co1 69.74(9) . . ?
C12 C11 Co1 123.41(19) . . ?
O3 C12 O4 125.7(3) . . ?
O3 C12 C11 121.4(3) . . ?
O4 C12 C11 112.9(3) . . ?
C12 O4 H400 108(3) . . ?
O6 C13 O5 128.1(3) . . ?
O6 C13 C14 118.9(3) . . ?
O5 C13 C14 113.0(3) . . ?
F1 C14 C13 111.3(3) . . ?
F1 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
F1 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
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
Co1 C5 2.033(2) . ?
Co1 C1 2.036(2) . ?
Co1 C11 2.036(2) . ?
Co1 C10 2.038(2) . ?
Co1 C7 2.039(2) . ?
Co1 C4 2.041(2) . ?
Co1 C9 2.042(2) . ?
Co1 C8 2.043(2) . ?
Co1 C2 2.045(2) . ?
Co1 C3 2.048(3) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 H1A 0.9800 . ?
C2 C3 1.4200 . ?
C2 H2A 0.9800 . ?
C3 C4 1.4200 . ?
C3 H3A 0.9800 . ?
C4 C5 1.4200 . ?
C4 H4A 0.9800 . ?
C5 C6 1.492(4) . ?
C6 O1 1.198(4) . ?
C6 O2 1.306(4) . ?
O2 H200 0.86(5) . ?
C7 C8 1.4200 . ?
C7 C11 1.4200 . ?
C7 H7A 0.9800 . ?
C8 C9 1.4200 . ?
C8 H8A 0.9800 . ?
C9 C10 1.4200 . ?
C9 H9A 0.9800 . ?
C10 C11 1.4200 . ?
C10 H10A 0.9800 . ?
C11 C12 1.485(4) . ?
C12 O3 1.210(4) . ?
C12 O4 1.304(4) . ?
O4 H400 0.76(5) . ?
C13 O6 1.238(4) . ?
C13 O5 1.257(4) . ?
C13 C14 1.519(5) . ?
C14 F1 1.377(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
