#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009886.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_7009886
loop_
_publ_author_name
'Caneschi, Andrea'
'Gatteschi, Dante'
'Lalioti, Nikolia'
'Sangregorio, Claudio'
'Sessoli, Roberta'
_publ_section_title
;
 Supramolecular interactions and magnetism of metal--radical
 chains †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3907
_journal_paper_doi               10.1039/b004244g
_journal_year                    2000
_chemical_formula_sum            'C24 H21 Co F12 N2 O6'
_chemical_formula_weight         720.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.03(3)
_cell_angle_beta                 90.03(2)
_cell_angle_gamma                119.95(2)
_cell_formula_units_Z            3
_cell_length_a                   11.2490(10)
_cell_length_b                   11.254(4)
_cell_length_c                   20.307(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.21
_cell_measurement_theta_min      9.45
_cell_volume                     2227.5(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Giacovazzo, 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'enraf nonius cad4 diffractometer'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3714
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         40
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       'needle with an hexagonal base '
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.9
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .368
_refine_diff_density_min         -.503
_refine_diff_density_rms         .074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_obs          0.0515
_refine_ls_shift/esd_max         0.404
_refine_ls_shift/esd_mean        0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0931P)²+0.6986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1556
_refine_ls_wR_factor_obs         0.1349
_reflns_number_observed          3179
_reflns_number_total             3711
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004244g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0931P)^2^+0.6986P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0931P)^2^+0.6986P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2227.5(10)
_cod_original_sg_symbol_H-M      P31
_cod_database_code               7009886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.43852(7) 0.26286(8) 0.46806(3) 0.0396(2) Uani 1 d . .
O5 O 0.5749(4) 0.4389(4) 0.5213(2) 0.0435(9) Uani 1 d . .
O1 O 0.5105(5) 0.1496(5) 0.5120(2) 0.0513(10) Uani 1 d . .
O4 O 0.3527(4) 0.3796(5) 0.4462(2) 0.0484(10) Uani 1 d . .
O6 O 0.7569(4) 0.4199(4) 0.7222(2) 0.0455(9) Uani 1 d . .
O2 O 0.3161(5) 0.0988(5) 0.4078(2) 0.0522(11) Uani 1 d . .
N1 N 0.6612(5) 0.4487(5) 0.5658(2) 0.0407(10) Uani 1 d . .
N2 N 0.7474(5) 0.4412(5) 0.6602(2) 0.0394(9) Uani 1 d . .
O3 O 0.2850(5) 0.1700(5) 0.5404(2) 0.0560(11) Uani 1 d . .
C1 C 0.4425(8) 0.0199(8) 0.5125(3) 0.056(2) Uani 1 d . .
C2 C 0.3377(8) -0.0664(7) 0.4720(3) 0.058(2) Uani 1 d . .
H2 H 0.3009(8) -0.1603(7) 0.4775(3) 0.070 Uiso 1 calc R .
C3 C 0.2830(7) -0.0221(7) 0.4231(3) 0.0534(14) Uani 1 d . .
C4 C 0.4907(12) -0.0419(10) 0.5678(4) 0.079(2) Uani 1 d . .
C5 C 0.1670(9) -0.1311(8) 0.3819(5) 0.073(2) Uani 1 d . .
C6 C 0.1812(7) 0.1794(7) 0.5439(3) 0.056(2) Uani 1 d . .
C7 C 0.1571(8) 0.2738(10) 0.5120(5) 0.078(2) Uani 1 d . .
H7 H 0.0765(8) 0.2742(10) 0.5217(5) 0.094 Uiso 1 calc R .
C8 C 0.2451(7) 0.3672(8) 0.4668(3) 0.057(2) Uani 1 d . .
C9 C 0.0654(10) 0.0741(9) 0.5881(5) 0.083(3) Uani 1 d . .
C10 C 0.2092(13) 0.4723(15) 0.4395(7) 0.113(5) Uani 1 d . .
C11 C 0.8100(7) 0.5105(9) 0.5506(3) 0.056(2) Uani 1 d . .
C12 C 0.8553(7) 0.4592(8) 0.6117(3) 0.055(2) Uani 1 d . .
C13 C 0.6341(6) 0.4251(6) 0.6317(3) 0.0386(10) Uani 1 d . .
C14 C 0.8694(9) 0.6645(9) 0.5512(4) 0.079(2) Uani 1 d . .
H14A H 0.9649(20) 0.7089(10) 0.5399(35) 0.119 Uiso 1 calc R .
H14B H 0.8593(67) 0.6931(13) 0.5944(11) 0.119 Uiso 1 calc R .
H14C H 0.8215(50) 0.6890(12) 0.5198(26) 0.119 Uiso 1 calc R .
C15 C 0.8315(10) 0.4627(13) 0.4857(4) 0.091(3) Uani 1 d . .
H15A H 0.9277(12) 0.4974(79) 0.4789(20) 0.136 Uiso 1 calc R .
H15B H 0.7967(84) 0.4955(77) 0.4513(5) 0.136 Uiso 1 calc R .
H15C H 0.7839(77) 0.3642(13) 0.4849(16) 0.136 Uiso 1 calc R .
C16 C 0.8337(11) 0.3134(11) 0.6008(5) 0.086(3) Uani 1 d . .
H16A H 0.9054(47) 0.3188(14) 0.5732(33) 0.129 Uiso 1 calc R .
H16B H 0.7465(38) 0.2567(25) 0.5801(36) 0.129 Uiso 1 calc R .
H16C H 0.8358(83) 0.2743(34) 0.6425(6) 0.129 Uiso 1 calc R .
C17 C 0.9965(7) 0.5556(12) 0.6376(4) 0.086(3) Uani 1 d . .
H17A H 1.0632(9) 0.5706(66) 0.6044(14) 0.129 Uiso 1 calc R .
H17B H 1.0135(31) 0.5163(36) 0.6759(23) 0.129 Uiso 1 calc R .
H17C H 1.0030(26) 0.6413(29) 0.6492(36) 0.129 Uiso 1 calc R .
C18 C 0.5053(6) 0.3953(6) 0.6621(3) 0.0421(12) Uani 1 d . .
C19 C 0.4424(7) 0.4684(8) 0.6460(3) 0.0548(15) Uani 1 d . .
H19 H 0.4805(7) 0.5351(8) 0.6134(3) 0.066 Uiso 1 calc R .
C20 C 0.3232(9) 0.4457(10) 0.6770(4) 0.074(2) Uani 1 d . .
H20 H 0.2830(9) 0.4979(10) 0.6661(4) 0.089 Uiso 1 calc R .
C21 C 0.2648(8) 0.3447(12) 0.7243(4) 0.081(3) Uani 1 d . .
C22 C 0.3251(8) 0.2684(11) 0.7389(4) 0.082(3) Uani 1 d . .
H22 H 0.2842(8) 0.1990(11) 0.7701(4) 0.098 Uiso 1 calc R .
C23 C 0.4448(7) 0.2907(9) 0.7088(3) 0.058(2) Uani 1 d . .
H23 H 0.4840(7) 0.2374(9) 0.7194(3) 0.070 Uiso 1 calc R .
C24 C 0.1339(10) 0.3171(15) 0.7601(6) 0.109(4) Uani 1 d . .
H24A H 0.0561(15) 0.2412(68) 0.7397(33) 0.164 Uiso 1 calc R .
H24B H 0.1244(55) 0.3971(38) 0.7578(43) 0.164 Uiso 1 calc R .
H24C H 0.1392(48) 0.2957(106) 0.8054(14) 0.164 Uiso 1 calc R .
F1 F 0.4943(9) 0.0114(8) 0.6241(3) 0.123(2) Uani 1 d . .
F2 F 0.6186(8) -0.0134(9) 0.5571(3) 0.121(2) Uani 1 d . .
F3 F 0.4187(11) -0.1721(8) 0.5713(5) 0.184(5) Uani 1 d . .
F4 F 0.1530(10) -0.2515(6) 0.3855(4) 0.157(4) Uani 1 d . .
F5 F 0.1831(8) -0.0986(7) 0.3187(3) 0.121(2) Uani 1 d . .
F6 F 0.0504(6) -0.1403(10) 0.3981(4) 0.141(3) Uani 1 d . .
F7 F 0.1059(9) 0.0153(9) 0.6282(4) 0.146(3) Uani 1 d . .
F8 F 0.0101(9) 0.1307(8) 0.6236(4) 0.151(4) Uani 1 d . .
F9 F -0.0255(10) -0.0212(8) 0.5527(4) 0.168(4) Uani 1 d . .
F10 F 0.1955(17) 0.5429(13) 0.4856(6) 0.204(6) Uani 1 d . .
F11 F 0.2778(11) 0.5420(11) 0.3948(6) 0.198(6) Uani 1 d . .
F12 F 0.0804(11) 0.4138(13) 0.4203(6) 0.183(5) Uani 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co .3494 .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
O1 Co1 O4 166.3(2) . . ?
O1 Co1 O2 89.8(2) . . ?
O4 Co1 O2 97.4(2) . . ?
O1 Co1 O5 91.9(2) . . ?
O4 Co1 O5 82.0(2) . . ?
O2 Co1 O5 174.4(2) . . ?
O1 Co1 O3 82.3(2) . . ?
O4 Co1 O3 86.4(2) . . ?
O2 Co1 O3 87.3(2) . . ?
O5 Co1 O3 98.1(2) . . ?
O1 Co1 O6 97.1(2) . 2_654 ?
O4 Co1 O6 94.9(2) . 2_654 ?
O2 Co1 O6 86.4(2) . 2_654 ?
O5 Co1 O6 88.1(2) . 2_654 ?
O3 Co1 O6 173.7(2) . 2_654 ?
N1 O5 Co1 127.2(3) . . ?
C1 O1 Co1 121.8(4) . . ?
C8 O4 Co1 128.0(4) . . ?
N2 O6 Co1 129.0(3) . 3_665 ?
C3 O2 Co1 121.7(4) . . ?
O5 N1 C13 125.6(5) . . ?
O5 N1 C11 121.1(4) . . ?
C13 N1 C11 112.6(5) . . ?
O6 N2 C13 124.1(5) . . ?
O6 N2 C12 121.9(4) . . ?
C13 N2 C12 112.9(4) . . ?
C6 O3 Co1 125.4(4) . . ?
O1 C1 C2 128.7(6) . . ?
O1 C1 C4 112.1(6) . . ?
C2 C1 C4 119.2(7) . . ?
C1 C2 C3 123.8(6) . . ?
O2 C3 C2 128.5(6) . . ?
O2 C3 C5 114.1(6) . . ?
C2 C3 C5 117.4(6) . . ?
F3 C4 F1 110.0(10) . . ?
F3 C4 F2 106.1(9) . . ?
F1 C4 F2 104.8(9) . . ?
F3 C4 C1 113.0(8) . . ?
F1 C4 C1 111.8(7) . . ?
F2 C4 C1 110.6(7) . . ?
F4 C5 F6 108.2(9) . . ?
F4 C5 F5 106.0(9) . . ?
F6 C5 F5 105.1(8) . . ?
F4 C5 C3 115.0(7) . . ?
F6 C5 C3 110.4(8) . . ?
F5 C5 C3 111.5(7) . . ?
O3 C6 C7 126.8(6) . . ?
O3 C6 C9 116.5(7) . . ?
C7 C6 C9 116.7(7) . . ?
C8 C7 C6 123.9(7) . . ?
O4 C8 C7 127.7(7) . . ?
O4 C8 C10 114.5(7) . . ?
C7 C8 C10 117.7(7) . . ?
F9 C9 F7 105.6(9) . . ?
F9 C9 F8 110.2(10) . . ?
F7 C9 F8 106.4(9) . . ?
F9 C9 C6 109.6(8) . . ?
F7 C9 C6 112.9(8) . . ?
F8 C9 C6 112.0(8) . . ?
F11 C10 F10 112.6(14) . . ?
F11 C10 F12 107.0(13) . . ?
F10 C10 F12 94.7(10) . . ?
F11 C10 C8 116.7(7) . . ?
F10 C10 C8 111.8(10) . . ?
F12 C10 C8 111.7(11) . . ?
C15 C11 N1 111.3(6) . . ?
C15 C11 C14 111.3(8) . . ?
N1 C11 C14 106.5(6) . . ?
C15 C11 C12 115.4(7) . . ?
N1 C11 C12 99.2(5) . . ?
C14 C11 C12 112.3(6) . . ?
N2 C12 C17 111.1(5) . . ?
N2 C12 C16 105.2(7) . . ?
C17 C12 C16 111.4(7) . . ?
N2 C12 C11 100.5(5) . . ?
C17 C12 C11 115.7(7) . . ?
C16 C12 C11 111.9(6) . . ?
N2 C13 N1 107.1(5) . . ?
N2 C13 C18 128.7(5) . . ?
N1 C13 C18 124.2(5) . . ?
C19 C18 C23 119.3(6) . . ?
C19 C18 C13 121.0(5) . . ?
C23 C18 C13 119.7(6) . . ?
C18 C19 C20 121.6(7) . . ?
C21 C20 C19 119.3(8) . . ?
C22 C21 C20 119.1(7) . . ?
C22 C21 C24 120.0(9) . . ?
C20 C21 C24 120.9(10) . . ?
C21 C22 C23 122.3(8) . . ?
C22 C23 C18 118.3(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
Co1 O1 2.027(4) . ?
Co1 O4 2.030(4) . ?
Co1 O2 2.064(4) . ?
Co1 O5 2.100(4) . ?
Co1 O3 2.105(4) . ?
Co1 O6 2.120(4) 2_654 ?
O5 N1 1.290(6) . ?
O1 C1 1.265(9) . ?
O4 C8 1.220(8) . ?
O6 N2 1.295(6) . ?
O6 Co1 2.119(4) 3_665 ?
O2 C3 1.258(8) . ?
N1 C13 1.369(7) . ?
N1 C11 1.490(8) . ?
N2 C13 1.327(8) . ?
N2 C12 1.497(8) . ?
O3 C6 1.226(9) . ?
C1 C2 1.365(10) . ?
C1 C4 1.555(9) . ?
C2 C3 1.385(9) . ?
C3 C5 1.520(10) . ?
C4 F3 1.274(12) . ?
C4 F1 1.283(11) . ?
C4 F2 1.327(13) . ?
C5 F4 1.286(10) . ?
C5 F6 1.305(12) . ?
C5 F5 1.323(10) . ?
C6 C7 1.382(12) . ?
C6 C9 1.538(10) . ?
C7 C8 1.375(10) . ?
C8 C10 1.533(11) . ?
C9 F9 1.271(12) . ?
C9 F7 1.269(12) . ?
C9 F8 1.307(12) . ?
C10 F11 1.197(12) . ?
C10 F10 1.29(2) . ?
C10 F12 1.31(2) . ?
C11 C15 1.489(9) . ?
C11 C14 1.514(13) . ?
C11 C12 1.558(10) . ?
C12 C17 1.502(10) . ?
C12 C16 1.550(12) . ?
C13 C18 1.453(8) . ?
C18 C19 1.367(9) . ?
C18 C23 1.395(9) . ?
C19 C20 1.385(10) . ?
C20 C21 1.379(14) . ?
C21 C22 1.365(14) . ?
C21 C24 1.529(12) . ?
C22 C23 1.383(11) . ?
