#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:08:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180377 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/46/7204610.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_7204610
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 H11 Co F2 O6'
_chemical_formula_weight         372.16
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.588(3)
_cell_length_b                   11.726(2)
_cell_length_c                   8.9870(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1326.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2103
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7243
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0433
_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)+(0.0914P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                1368
_reflns_number_total             2012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301952g.txt
_cod_data_source_block           2-[HCF2COO]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pnma
_cod_database_code               7204610
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'
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 0.16956(3) 0.2500 0.50014(5) 0.02036(15) Uani 1 2 d S . .
C1 C 0.21340(19) 0.1097(2) 0.6197(3) 0.0271(4) Uani 1 1 d . . .
H1A H 0.2511 0.1099 0.7151 0.033 Uiso 1 1 calc R . .
C2 C 0.1018(2) 0.1120(2) 0.5998(3) 0.0322(5) Uani 1 1 d . . .
H2A H 0.0488 0.1145 0.6797 0.039 Uiso 1 1 calc R . .
C3 C 0.07965(19) 0.1112(2) 0.4454(3) 0.0325(5) Uani 1 1 d . . .
H3A H 0.0089 0.1129 0.3999 0.039 Uiso 1 1 calc R . .
C4 C 0.17793(18) 0.1086(2) 0.3682(3) 0.0291(5) Uani 1 1 d . . .
H4A H 0.1871 0.1081 0.2599 0.035 Uiso 1 1 calc R . .
C5 C 0.26102(18) 0.10766(19) 0.4758(3) 0.0242(4) Uani 1 1 d . . .
C6 C 0.37636(18) 0.1118(2) 0.4382(3) 0.0301(5) Uani 1 1 d . . .
C7 C 0.6789(3) 0.2500 0.5089(4) 0.0283(7) Uani 1 2 d S . .
C8 C 0.7997(3) 0.2500 0.4898(4) 0.0309(7) Uani 1 2 d S . .
H8A H 0.8175 0.2500 0.3836 0.037 Uiso 1 2 calc SR . .
O1 O 0.43649(15) 0.11659(19) 0.5569(2) 0.0407(5) Uani 1 1 d . . .
O2 O 0.40555(17) 0.1111(2) 0.3115(2) 0.0508(6) Uani 1 1 d . . .
O3 O 0.63674(18) 0.1546(2) 0.5135(3) 0.0491(6) Uani 1 1 d . . .
F1 F 0.84346(14) 0.15811(19) 0.5560(3) 0.0613(6) Uani 1 1 d . . .
H100 H 0.501(3) 0.122(3) 0.528(3) 0.044(9) 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
C2 Co1 C2 105.19(15) 7_565 . ?
C2 Co1 C5 68.50(10) 7_565 7_565 ?
C2 Co1 C5 159.02(10) . 7_565 ?
C2 Co1 C5 159.02(10) 7_565 . ?
C2 Co1 C5 68.50(10) . . ?
C5 Co1 C5 109.85(13) 7_565 . ?
C2 Co1 C4 68.40(11) 7_565 7_565 ?
C2 Co1 C4 157.30(10) . 7_565 ?
C5 Co1 C4 40.87(9) 7_565 7_565 ?
C5 Co1 C4 124.99(10) . 7_565 ?
C2 Co1 C4 157.30(10) 7_565 . ?
C2 Co1 C4 68.40(11) . . ?
C5 Co1 C4 124.99(10) 7_565 . ?
C5 Co1 C4 40.87(9) . . ?
C4 Co1 C4 108.66(14) 7_565 . ?
C2 Co1 C1 40.66(10) 7_565 7_565 ?
C2 Co1 C1 121.47(10) . 7_565 ?
C5 Co1 C1 40.89(9) 7_565 7_565 ?
C5 Co1 C1 124.29(9) . 7_565 ?
C4 Co1 C1 68.71(10) 7_565 7_565 ?
C4 Co1 C1 161.19(10) . 7_565 ?
C2 Co1 C1 121.47(10) 7_565 . ?
C2 Co1 C1 40.66(10) . . ?
C5 Co1 C1 124.29(9) 7_565 . ?
C5 Co1 C1 40.89(9) . . ?
C4 Co1 C1 161.19(10) 7_565 . ?
C4 Co1 C1 68.71(10) . . ?
C1 Co1 C1 107.43(13) 7_565 . ?
C2 Co1 C3 120.45(10) 7_565 . ?
C2 Co1 C3 40.61(11) . . ?
C5 Co1 C3 159.92(11) 7_565 . ?
C5 Co1 C3 68.59(10) . . ?
C4 Co1 C3 122.42(10) 7_565 . ?
C4 Co1 C3 40.66(10) . . ?
C1 Co1 C3 156.77(11) 7_565 . ?
C1 Co1 C3 68.55(10) . . ?
C2 Co1 C3 40.61(11) 7_565 7_565 ?
C2 Co1 C3 120.45(10) . 7_565 ?
C5 Co1 C3 68.59(10) 7_565 7_565 ?
C5 Co1 C3 159.92(11) . 7_565 ?
C4 Co1 C3 40.66(10) 7_565 7_565 ?
C4 Co1 C3 122.42(10) . 7_565 ?
C1 Co1 C3 68.55(10) 7_565 7_565 ?
C1 Co1 C3 156.77(11) . 7_565 ?
C3 Co1 C3 105.66(14) . 7_565 ?
C2 C1 C5 107.7(2) . . ?
C2 C1 Co1 69.52(14) . . ?
C5 C1 Co1 69.51(12) . . ?
C2 C1 H1A 126.2 . . ?
C5 C1 H1A 126.2 . . ?
Co1 C1 H1A 126.2 . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 Co1 69.90(13) . . ?
C1 C2 Co1 69.82(14) . . ?
C3 C2 H2A 125.7 . . ?
C1 C2 H2A 125.7 . . ?
Co1 C2 H2A 125.7 . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 Co1 69.49(14) . . ?
C4 C3 Co1 69.62(13) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 126.0 . . ?
Co1 C3 H3A 126.0 . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 Co1 69.72(14) . . ?
C5 C4 Co1 69.52(13) . . ?
C3 C4 H4A 126.0 . . ?
C5 C4 H4A 126.0 . . ?
Co1 C4 H4A 126.0 . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 C6 124.1(2) . . ?
C1 C5 C6 127.9(2) . . ?
C4 C5 Co1 69.62(13) . . ?
C1 C5 Co1 69.60(13) . . ?
C6 C5 Co1 123.16(16) . . ?
O2 C6 O1 126.7(2) . . ?
O2 C6 C5 120.9(2) . . ?
O1 C6 C5 112.3(2) . . ?
O3 C7 O3 129.1(3) 7_565 . ?
O3 C7 C8 115.44(17) 7_565 . ?
O3 C7 C8 115.44(17) . . ?
F1 C8 F1 106.0(3) 7_565 . ?
F1 C8 C7 110.9(2) 7_565 . ?
F1 C8 C7 110.9(2) . . ?
F1 C8 H8A 109.7 7_565 . ?
F1 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C6 O1 H100 108(2) . . ?
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 C2 2.037(2) 7_565 ?
Co1 C2 2.037(2) . ?
Co1 C5 2.039(2) 7_565 ?
Co1 C5 2.039(2) . ?
Co1 C4 2.041(2) 7_565 ?
Co1 C4 2.041(2) . ?
Co1 C1 2.041(2) 7_565 ?
Co1 C1 2.041(2) . ?
Co1 C3 2.042(2) . ?
Co1 C3 2.042(2) 7_565 ?
C1 C2 1.416(3) . ?
C1 C5 1.425(3) . ?
C1 H1A 0.9800 . ?
C2 C3 1.415(4) . ?
C2 H2A 0.9800 . ?
C3 C4 1.419(3) . ?
C3 H3A 0.9800 . ?
C4 C5 1.424(3) . ?
C4 H4A 0.9800 . ?
C5 C6 1.492(3) . ?
C6 O2 1.196(3) . ?
C6 O1 1.309(3) . ?
C7 O3 1.239(3) 7_565 ?
C7 O3 1.239(3) . ?
C7 C8 1.530(5) . ?
C8 F1 1.349(3) 7_565 ?
C8 F1 1.349(3) . ?
C8 H8A 0.9800 . ?
O1 H100 0.85(4) . ?
