#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208168.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_7208168
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_moiety         'C51 H25 F18 Mn2 O12'
_chemical_formula_sum            'C51 H25 F18 Mn2 O12'
_chemical_formula_weight         1281.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.275(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.9337(15)
_cell_length_b                   7.3362(3)
_cell_length_c                   22.4953(11)
_cell_measurement_reflns_used    6181
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      61.86
_cell_measurement_theta_min      2.78
_cell_volume                     5247.7(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17122
_diffrn_reflns_theta_full        62.40
_diffrn_reflns_theta_max         62.40
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    5.062
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.1511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0399
_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)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                3290
_reflns_number_total             4101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06563k.txt
_cod_data_source_block           cbmn3_b_0m
_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      C2/c
_cod_database_code               7208168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Mn1 Mn 0.222835(14) -0.21556(6) 0.250294(19) 0.04091(17) Uani 1 1 d .
O5 O 0.17091(6) -0.4069(3) 0.24036(9) 0.0497(5) Uani 1 1 d .
O4 O 0.18730(7) 1.0486(3) 0.68385(10) 0.0660(6) Uani 1 1 d .
O3 O 0.23505(7) 0.8334(3) 0.68441(10) 0.0636(6) Uani 1 1 d .
O1 O 0.20150(8) -0.0511(3) 0.31554(11) 0.0757(7) Uani 1 1 d .
O2 O 0.24242(8) 0.1925(4) 0.31583(11) 0.0785(7) Uani 1 1 d .
O6 O 0.12344(7) -0.2534(3) 0.18092(12) 0.0731(7) Uani 1 1 d .
C8 C 0.09979(8) 0.4937(3) 0.47982(11) 0.0385(6) Uani 1 1 d .
C5 C 0.12965(8) 0.3824(4) 0.44374(11) 0.0389(6) Uani 1 1 d .
C22 C 0.03809(9) -0.7745(3) 0.23873(14) 0.0448(7) Uani 1 1 d .
C6 C 0.16398(10) 0.4719(4) 0.42304(13) 0.0496(8) Uani 1 1 d .
C14 C 0.17320(9) 0.7955(4) 0.61927(12) 0.0428(7) Uani 1 1 d .
C9 C 0.06882(10) 0.3735(4) 0.51071(14) 0.0498(8) Uani 1 1 d .
C4 C 0.12414(10) 0.1994(4) 0.42964(14) 0.0469(8) Uani 1 1 d .
C20 C 0.06227(9) -0.5049(4) 0.19183(14) 0.0486(7) Uani 1 1 d .
C19 C 0.10230(9) -0.5303(4) 0.21950(12) 0.0438(7) Uani 1 1 d .
C24 C 0.11049(10) -0.6853(4) 0.25396(15) 0.0548(8) Uani 1 1 d .
C17 C 0.20022(9) 0.8968(4) 0.66593(13) 0.0480(7) Uani 1 1 d .
C1 C 0.21147(10) 0.1071(5) 0.33198(14) 0.0560(8) Uani 1 1 d .
C18 C 0.13548(10) -0.3930(4) 0.21464(13) 0.0469(7) Uani 1 1 d .
C25 C 0.0000 -0.8962(5) 0.2500 0.0469(10) Uani 1 2 d S
C21 C 0.03052(10) -0.6245(4) 0.20140(14) 0.0485(7) Uani 1 1 d .
C7 C 0.19072(10) 0.3844(4) 0.38799(13) 0.0506(8) Uani 1 1 d .
C23 C 0.07871(10) -0.8072(4) 0.26272(15) 0.0546(8) Uani 1 1 d .
C2 C 0.18453(9) 0.2009(4) 0.37380(12) 0.0450(7) Uani 1 1 d .
C16 C 0.16087(10) 0.5286(4) 0.55879(13) 0.0486(7) Uani 1 1 d .
C3 C 0.15120(10) 0.1111(4) 0.39504(13) 0.0487(8) Uani 1 1 d .
C12 C 0.11299(11) 0.7757(4) 0.54733(16) 0.0583(9) Uani 1 1 d .
C10 C 0.07389(10) 0.6165(4) 0.43422(13) 0.0508(8) Uani 1 1 d .
C11 C 0.12482(9) 0.6053(3) 0.52936(12) 0.0403(7) Uani 1 1 d .
C13 C 0.13676(11) 0.8688(4) 0.59184(15) 0.0610(9) Uani 1 1 d .
C15 C 0.18459(10) 0.6216(4) 0.60297(13) 0.0484(8) Uani 1 1 d .
C26 C -0.00892(11) -1.0184(4) 0.19443(18) 0.0662(10) Uani 1 1 d .
F1 F 0.09706(6) 0.7500(2) 0.41458(9) 0.0671(5) Uani 1 1 d .
F2 F 0.05881(6) 0.5210(2) 0.38635(8) 0.0701(5) Uani 1 1 d .
F3 F 0.04085(6) 0.6946(2) 0.45567(9) 0.0690(5) Uani 1 1 d .
F4 F 0.04667(6) 0.4704(2) 0.54732(8) 0.0686(5) Uani 1 1 d .
F5 F 0.08892(7) 0.2453(2) 0.54447(8) 0.0636(5) Uani 1 1 d .
F6 F 0.04086(6) 0.2883(2) 0.47268(8) 0.0647(5) Uani 1 1 d .
F7 F -0.03561(7) -1.1550(2) 0.20324(11) 0.0889(7) Uani 1 1 d .
F8 F -0.02518(6) -0.9239(3) 0.14753(9) 0.0747(6) Uani 1 1 d .
F9 F 0.02652(7) -1.0939(3) 0.17837(11) 0.0937(7) Uani 1 1 d .
H1 H 0.1480(14) -0.167(6) 0.1785(18) 0.013(10) Uiso 0.50 1 d P
H3 H 0.1461(8) -0.010(4) 0.3824(11) 0.040(7) Uiso 1 1 d .
H4 H 0.1030(9) 0.132(4) 0.4418(13) 0.056(9) Uiso 1 1 d .
H5 H 0.1704(9) 0.600(4) 0.4313(13) 0.063(9) Uiso 1 1 d .
H6 H 0.2154(9) 0.451(4) 0.3730(13) 0.060(9) Uiso 1 1 d .
H7 H 0.2085(9) 0.567(4) 0.6221(12) 0.046(8) Uiso 1 1 d .
H8 H 0.1280(10) 0.997(4) 0.6004(14) 0.074(10) Uiso 1 1 d .
H9 H 0.0533(10) -0.404(5) 0.1670(14) 0.077(11) Uiso 1 1 d .
H10 H -0.0006(10) -0.611(4) 0.1823(13) 0.063(9) Uiso 1 1 d .
H11 H 0.0844(9) -0.914(4) 0.2851(13) 0.059(9) Uiso 1 1 d .
H12 H 0.1418(12) -0.704(5) 0.2693(17) 0.089(12) Uiso 1 1 d .
H13 H 0.0897(11) 0.833(4) 0.5252(15) 0.068(10) Uiso 1 1 d .
H14 H 0.1688(9) 0.406(4) 0.5490(12) 0.053(8) 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
O2 Mn1 O1 160.84(11) 4_545 .
O2 Mn1 O3 91.01(10) 4_545 7_556
O1 Mn1 O3 88.58(9) . 7_556
O2 Mn1 O5 99.91(9) 4_545 .
O1 Mn1 O5 98.77(9) . .
O3 Mn1 O5 103.99(8) 7_556 .
O2 Mn1 O4 88.26(10) 4_545 6_565
O1 Mn1 O4 88.50(9) . 6_565
O3 Mn1 O4 168.92(9) 7_556 6_565
O5 Mn1 O4 87.01(8) . 6_565
C18 O5 Mn1 131.19(19) . .
C17 O4 Mn1 123.42(19) . 6_566
C17 O3 Mn1 153.0(2) . 7_556
C1 O1 Mn1 131.4(2) . .
C1 O2 Mn1 150.4(2) . 4
H1 O6 C18 109(2) . .
C9 C8 C5 112.9(2) . .
C9 C8 C11 106.8(2) . .
C5 C8 C11 110.9(2) . .
C9 C8 C10 107.9(2) . .
C5 C8 C10 106.2(2) . .
C11 C8 C10 112.3(2) . .
C4 C5 C6 117.8(3) . .
C4 C5 C8 124.2(2) . .
C6 C5 C8 118.0(2) . .
C23 C22 C21 118.6(3) . .
C23 C22 C25 124.1(2) . .
C21 C22 C25 117.3(2) . .
C7 C6 C5 121.4(3) . .
C13 C14 C15 118.2(3) . .
C13 C14 C17 122.1(2) . .
C15 C14 C17 119.7(3) . .
F6 C9 F5 107.0(2) . .
F6 C9 F4 106.4(2) . .
F5 C9 F4 106.1(2) . .
F6 C9 C8 113.5(2) . .
F5 C9 C8 111.4(2) . .
F4 C9 C8 111.8(2) . .
C3 C4 C5 120.8(3) . .
C21 C20 C19 120.6(3) . .
C20 C19 C24 118.8(3) . .
C20 C19 C18 121.0(3) . .
C24 C19 C18 120.1(3) . .
C23 C24 C19 120.5(3) . .
O3 C17 O4 122.1(3) . .
O3 C17 C14 119.4(3) . .
O4 C17 C14 118.5(3) . .
O1 C1 O2 124.4(3) . .
O1 C1 C2 117.8(3) . .
O2 C1 C2 117.8(3) . .
O5 C18 O6 123.1(3) . .
O5 C18 C19 123.2(3) . .
O6 C18 C19 113.7(3) . .
C26 C25 C26 109.0(4) . 2
C26 C25 C22 112.24(16) . 2
C26 C25 C22 106.95(17) 2 2
C26 C25 C22 106.95(17) . .
C26 C25 C22 112.24(16) 2 .
C22 C25 C22 109.6(3) 2 .
C20 C21 C22 120.7(3) . .
C6 C7 C2 120.0(3) . .
C22 C23 C24 120.6(3) . .
C3 C2 C7 118.8(3) . .
C3 C2 C1 120.4(3) . .
C7 C2 C1 120.7(3) . .
C15 C16 C11 121.3(3) . .
C2 C3 C4 121.1(3) . .
C11 C12 C13 121.0(3) . .
F1 C10 F3 106.7(2) . .
F1 C10 F2 106.8(2) . .
F3 C10 F2 106.2(2) . .
F1 C10 C8 111.7(2) . .
F3 C10 C8 113.9(2) . .
F2 C10 C8 111.1(2) . .
C12 C11 C16 117.6(3) . .
C12 C11 C8 123.7(3) . .
C16 C11 C8 118.6(2) . .
C14 C13 C12 121.2(3) . .
C16 C15 C14 120.5(3) . .
F8 C26 F9 106.3(3) . .
F8 C26 F7 107.4(3) . .
F9 C26 F7 107.2(2) . .
F8 C26 C25 111.7(2) . .
F9 C26 C25 111.2(2) . .
F7 C26 C25 112.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.050(2) 4_545
Mn1 O1 2.063(2) .
Mn1 O3 2.086(2) 7_556
Mn1 O5 2.1682(19) .
Mn1 O4 2.170(2) 6_565
O5 C18 1.227(3) .
O4 C17 1.266(3) .
O4 Mn1 2.170(2) 6_566
O3 C17 1.241(3) .
O3 Mn1 2.086(2) 7_556
O1 C1 1.250(4) .
O2 C1 1.252(4) .
O2 Mn1 2.050(2) 4
O6 H1 1.01(5) .
O6 C18 1.311(3) .
C8 C9 1.538(4) .
C8 C5 1.542(4) .
C8 C11 1.545(4) .
C8 C10 1.547(4) .
C5 C4 1.387(4) .
C5 C6 1.394(4) .
C22 C23 1.380(4) .
C22 C21 1.392(4) .
C22 C25 1.548(4) .
C6 C7 1.374(4) .
C14 C13 1.376(4) .
C14 C15 1.385(4) .
C14 C17 1.494(4) .
C9 F6 1.334(3) .
C9 F5 1.336(3) .
C9 F4 1.338(3) .
C4 C3 1.377(4) .
C20 C21 1.373(4) .
C20 C19 1.382(4) .
C19 C24 1.387(4) .
C19 C18 1.473(4) .
C24 C23 1.380(4) .
C1 C2 1.499(4) .
C25 C26 1.544(4) .
C25 C26 1.544(4) 2
C25 C22 1.548(4) 2
C7 C2 1.393(4) .
C2 C3 1.374(4) .
C16 C15 1.374(4) .
C16 C11 1.393(4) .
C12 C11 1.378(4) .
C12 C13 1.381(4) .
C10 F1 1.327(3) .
C10 F3 1.330(3) .
C10 F2 1.336(3) .
C26 F8 1.328(4) .
C26 F9 1.339(4) .
C26 F7 1.342(4) .
