#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208167.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_7208167
loop_
_publ_author_name
'Bernini, Maria C.'
'Platero-Prats, Ana E.'
'Snejko, Natalia'
'Gutiérrez-Puebla, Enrique'
'Labrador, Ana'
'Sáez-Puche, Regino'
'Romero de Paz, Julio'
'Monge, M. Angeles'
_publ_section_title
;
 Tuning the magnetic properties of transition metal MOFs by metal--oxygen
 condensation control: the relation between synthesis temperature, SBU
 nuclearity and carboxylate geometry
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5493
_journal_paper_doi               10.1039/c2ce06563k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C51 H25 Co2 F18 O12'
_chemical_formula_weight         1289.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 106.6290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.0301(14)
_cell_length_b                   7.2336(5)
_cell_length_c                   20.5002(15)
_cell_measurement_reflns_used    4506
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.82
_cell_volume                     2704.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16333
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.8669
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            grey-purple
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0913P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                3854
_reflns_number_total             4666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06563k.txt
_cod_data_source_block           data2t
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7208167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Co1 Co 0.026167(18) 0.66838(5) 0.475553(17) 0.03246(15) Uani 1 1 d .
F1 F 0.01300(11) 1.1855(3) 0.93186(11) 0.0697(6) Uani 1 1 d .
F2 F -0.04455(10) 1.0289(3) 0.84453(11) 0.0715(6) Uani 1 1 d .
F3 F 0.02545(10) 1.2508(3) 0.83438(11) 0.0628(5) Uani 1 1 d .
F4 F 0.12845(12) 0.7002(3) 0.94869(10) 0.0631(5) Uani 1 1 d .
F5 F 0.09970(12) 0.9255(3) 1.00370(9) 0.0701(6) Uani 1 1 d .
F6 F 0.01535(10) 0.7658(3) 0.93522(9) 0.0664(6) Uani 1 1 d .
F7 F 0.28891(14) 1.5258(3) 0.34551(14) 0.0937(8) Uani 1 1 d .
F8 F 0.33012(13) 1.5877(3) 0.26061(15) 0.0909(8) Uani 1 1 d .
F9 F 0.37095(12) 1.3526(3) 0.32502(12) 0.0749(6) Uani 1 1 d .
H1 H 0.162(3) 0.591(7) 0.465(3) 0.025(12) Uiso 0.50 1 d P
O1 O 0.05418(12) 0.7344(3) 0.57299(10) 0.0509(5) Uani 1 1 d .
O2 O 0.00526(12) 0.4862(3) 0.60804(10) 0.0536(6) Uani 1 1 d .
O3 O 0.42495(11) 1.2263(3) 0.95634(12) 0.0499(5) Uani 1 1 d .
O4 O 0.38209(11) 1.4745(3) 0.99580(11) 0.0492(5) Uani 1 1 d .
O5 O 0.08632(11) 0.8470(2) 0.43588(10) 0.0405(5) Uani 1 1 d .
O6 O 0.18664(14) 0.6816(3) 0.44328(15) 0.0739(8) Uani 1 1 d .
C1 C 0.03668(15) 0.6409(4) 0.61749(15) 0.0410(7) Uani 1 1 d .
C2 C 0.05268(15) 0.7211(4) 0.68767(14) 0.0374(6) Uani 1 1 d .
C3 C 0.03757(16) 0.6204(4) 0.73957(14) 0.0420(7) Uani 1 1 d .
H3 H 0.0205 0.4997 0.7314 0.050 Uiso 1 1 calc R
C4 C 0.04761(16) 0.6974(4) 0.80324(15) 0.0411(7) Uani 1 1 d .
H4 H 0.0364 0.6289 0.8373 0.049 Uiso 1 1 calc R
C5 C 0.07426(14) 0.8759(4) 0.81670(14) 0.0353(6) Uani 1 1 d .
C6 C 0.09021(16) 0.9751(4) 0.76459(14) 0.0443(7) Uani 1 1 d .
H6 H 0.1087 1.0945 0.7730 0.053 Uiso 1 1 calc R
C7 C 0.07924(16) 0.9000(4) 0.70108(14) 0.0445(7) Uani 1 1 d .
H7 H 0.0896 0.9693 0.6668 0.053 Uiso 1 1 calc R
C8 C 0.08413(15) 0.9742(4) 0.88553(14) 0.0382(7) Uani 1 1 d .
C9 C 0.15958(14) 1.0698(4) 0.90869(14) 0.0370(6) Uani 1 1 d .
C10 C 0.08129(19) 0.8403(5) 0.94338(16) 0.0518(9) Uani 1 1 d .
C11 C 0.01924(16) 1.1111(5) 0.87441(17) 0.0508(8) Uani 1 1 d .
C12 C 0.16985(17) 1.2437(5) 0.93769(19) 0.0565(9) Uani 1 1 d .
H12 H 0.1300 1.3085 0.9438 0.068 Uiso 1 1 calc R
C17 C 0.37423(16) 1.3150(4) 0.96889(14) 0.0391(7) Uani 1 1 d .
C13 C 0.23907(17) 1.3221(4) 0.9577(2) 0.0570(9) Uani 1 1 d .
H17 H 0.2450 1.4393 0.9771 0.068 Uiso 1 1 calc R
C18 C 0.14564(15) 0.8269(4) 0.42355(15) 0.0395(7) Uani 1 1 d .
C19 C 0.17409(15) 0.9627(4) 0.38406(15) 0.0380(6) Uani 1 1 d .
C20 C 0.13342(17) 1.1164(4) 0.35702(17) 0.0503(8) Uani 1 1 d .
H20 H 0.0896 1.1398 0.3670 0.060 Uiso 1 1 calc R
C21 C 0.15686(17) 1.2356(4) 0.31540(18) 0.0526(8) Uani 1 1 d .
H21 H 0.1290 1.3395 0.2980 0.063 Uiso 1 1 calc R
C22 C 0.22166(16) 1.2026(4) 0.29902(16) 0.0419(7) Uani 1 1 d .
C23 C 0.26396(16) 1.0534(4) 0.32872(16) 0.0461(7) Uani 1 1 d .
H23 H 0.3087 1.0327 0.3200 0.055 Uiso 1 1 calc R
C24 C 0.24104(16) 0.9342(4) 0.37121(16) 0.0447(7) Uani 1 1 d .
H24 H 0.2704 0.8349 0.3912 0.054 Uiso 1 1 calc R
C25 C 0.2500 1.3249(5) 0.2500 0.0476(11) Uani 1 2 d S
C26 C 0.3109(2) 1.4485(5) 0.2951(2) 0.0660(11) Uani 1 1 d .
C16 C 0.22047(15) 0.9761(4) 0.90132(15) 0.0407(7) Uani 1 1 d .
H102 H 0.2145 0.8586 0.8821 0.049 Uiso 1 1 calc R
C14 C 0.29931(15) 1.2304(4) 0.94933(14) 0.0385(6) Uani 1 1 d .
C15 C 0.28958(16) 1.0534(4) 0.92180(14) 0.0402(7) Uani 1 1 d .
H101 H 0.3297 0.9869 0.9172 0.048 Uiso 1 1 calc R
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
O1 Co1 O2 159.32(10) . 3_566
O1 Co1 O3 94.19(9) . 4_575
O2 Co1 O3 90.53(9) 3_566 4_575
O1 Co1 O5 103.30(9) . .
O2 Co1 O5 94.43(9) 3_566 .
O3 Co1 O5 107.35(8) 4_575 .
O1 Co1 O4 85.39(9) . 2_546
O2 Co1 O4 83.72(9) 3_566 2_546
O3 Co1 O4 161.18(9) 4_575 2_546
O5 Co1 O4 90.99(8) . 2_546
O1 Co1 Co1 82.77(7) . 3_566
O2 Co1 Co1 77.19(7) 3_566 3_566
O3 Co1 Co1 88.93(6) 4_575 3_566
O5 Co1 Co1 161.91(6) . 3_566
O4 Co1 Co1 72.33(6) 2_546 3_566
C1 O1 Co1 123.7(2) . .
C1 O2 Co1 130.2(2) . 3_566
C17 O3 Co1 121.48(19) . 4_676
C17 O4 Co1 133.33(19) . 2_566
C18 O5 Co1 131.05(18) . .
O1 C1 O2 125.5(3) . .
O1 C1 C2 117.8(3) . .
O2 C1 C2 116.7(3) . .
C3 C2 C7 118.8(3) . .
C3 C2 C1 120.2(3) . .
C7 C2 C1 120.9(3) . .
C4 C3 C2 120.7(3) . .
C3 C4 C5 120.5(3) . .
C4 C5 C6 118.4(3) . .
C4 C5 C8 123.6(2) . .
C6 C5 C8 118.0(2) . .
C7 C6 C5 121.2(3) . .
C6 C7 C2 120.4(3) . .
C9 C8 C5 110.3(2) . .
C9 C8 C10 106.2(2) . .
C5 C8 C10 113.1(2) . .
C9 C8 C11 113.1(2) . .
C5 C8 C11 106.1(2) . .
C10 C8 C11 108.2(2) . .
C12 C9 C16 118.2(2) . .
C12 C9 C8 123.1(2) . .
C16 C9 C8 118.7(2) . .
F6 C10 F5 106.9(2) . .
F6 C10 F4 106.8(3) . .
F5 C10 F4 106.4(3) . .
F6 C10 C8 113.4(3) . .
F5 C10 C8 111.4(3) . .
F4 C10 C8 111.6(2) . .
F3 C11 F1 106.6(3) . .
F3 C11 F2 106.6(3) . .
F1 C11 F2 106.7(2) . .
F3 C11 C8 111.7(2) . .
F1 C11 C8 113.4(3) . .
F2 C11 C8 111.4(3) . .
C9 C12 C13 120.4(3) . .
O3 C17 O4 123.8(3) . .
O3 C17 C14 118.0(3) . .
O4 C17 C14 118.2(3) . .
C14 C13 C12 121.4(3) . .
O5 C18 O6 122.2(3) . .
O5 C18 C19 122.4(2) . .
O6 C18 C19 115.3(2) . .
C20 C19 C24 119.0(3) . .
C20 C19 C18 120.5(2) . .
C24 C19 C18 120.5(3) . .
C21 C20 C19 120.8(3) . .
C20 C21 C22 120.7(3) . .
C23 C22 C21 118.3(3) . .
C23 C22 C25 117.8(2) . .
C21 C22 C25 123.9(3) . .
C22 C23 C24 121.1(3) . .
C23 C24 C19 119.9(3) . .
C26 C25 C26 109.2(4) . 2
C26 C25 C22 112.24(16) . 2
C26 C25 C22 106.49(18) 2 2
C26 C25 C22 106.49(18) . .
C26 C25 C22 112.24(17) 2 .
C22 C25 C22 110.2(3) 2 .
F9 C26 F8 107.9(3) . .
F9 C26 F7 106.2(3) . .
F8 C26 F7 106.6(3) . .
F9 C26 C25 111.9(3) . .
F8 C26 C25 113.0(3) . .
F7 C26 C25 110.8(3) . .
C15 C16 C9 121.5(3) . .
C13 C14 C15 118.4(3) . .
C13 C14 C17 122.2(3) . .
C15 C14 C17 119.4(2) . .
C16 C15 C14 120.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.973(2) .
Co1 O2 1.990(2) 3_566
Co1 O3 2.003(2) 4_575
Co1 O5 2.0431(19) .
Co1 O4 2.1849(19) 2_546
Co1 Co1 2.9158(7) 3_566
F1 C11 1.331(4) .
F2 C11 1.333(3) .
F3 C11 1.328(4) .
F4 C10 1.337(4) .
F5 C10 1.335(3) .
F6 C10 1.332(4) .
F7 C26 1.343(4) .
F8 C26 1.340(4) .
F9 C26 1.327(4) .
O1 C1 1.255(4) .
O2 C1 1.257(4) .
O2 Co1 1.990(2) 3_566
O3 C17 1.245(3) .
O3 Co1 2.003(2) 4_676
O4 C17 1.269(3) .
O4 Co1 2.1849(19) 2_566
O5 C18 1.234(3) .
O6 C18 1.302(3) .
C1 C2 1.500(4) .
C2 C3 1.386(4) .
C2 C7 1.388(4) .
C3 C4 1.381(4) .
C4 C5 1.386(4) .
C5 C6 1.390(4) .
C5 C8 1.543(4) .
C6 C7 1.371(4) .
C8 C9 1.541(4) .
C8 C10 1.544(4) .
C8 C11 1.548(4) .
C9 C12 1.381(4) .
C9 C16 1.388(4) .
C12 C13 1.384(4) .
C17 C14 1.497(4) .
C13 C14 1.377(4) .
C18 C19 1.471(4) .
C19 C20 1.377(4) .
C19 C24 1.388(4) .
C20 C21 1.374(4) .
C21 C22 1.389(4) .
C22 C23 1.379(4) .
C22 C25 1.547(4) .
C23 C24 1.382(4) .
C25 C26 1.544(4) .
C25 C26 1.544(4) 2
C25 C22 1.547(4) 2
C16 C15 1.379(4) .
C14 C15 1.390(4) .
