#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:13:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180066 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051295.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_7051295
loop_
_publ_author_name
'Kumagai, Hitoshi'
'Hosokoshi, Yuko'
'Markosyan, Ashot S.'
'Inoue, Katsuya'
_publ_section_title
;
 Synthesis and magnetic properties of a new complex made up of
 Mn(hfac)2 and a radical with a triplet ground state
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              537
_journal_paper_doi               10.1039/b001840f
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C28 H29 F12 Mn N2 O7'
_chemical_formula_weight         788.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   14.0810(10)
_cell_length_b                   15.9400(11)
_cell_length_c                   16.0751(10)
_cell_measurement_temperature    298
_cell_volume                     3608.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24325
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   emprical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1137P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                3674
_reflns_number_total             8695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001840f.txt
_cod_data_source_block           inoue
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7051295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Mn1 Mn 0.93193(5) 0.83072(5) 0.03403(5) 0.0599(2) Uani 1 1 d . . .
O4 O 0.8132(3) 0.9157(2) 0.0286(3) 0.0746(10) Uani 1 1 d . . .
O6 O 1.0293(2) 0.7311(2) 0.0528(2) 0.0615(10) Uani 1 1 d . . .
O3 O 0.8800(3) 0.8156(3) 0.1594(2) 0.0699(11) Uani 1 1 d . . .
N1 N 1.1179(3) 0.7371(3) 0.0724(3) 0.0607(12) Uani 1 1 d . . .
O5 O 0.8548(2) 0.7379(2) -0.0324(3) 0.0715(10) Uani 1 1 d . . .
O1 O 1.0274(3) 0.9190(3) 0.0916(3) 0.0845(13) Uani 1 1 d . . .
O2 O 0.9806(3) 0.8961(3) -0.0766(3) 0.0785(12) Uani 1 1 d . . .
C19 C 1.1158(4) 0.7271(4) -0.1165(4) 0.0727(17) Uani 1 1 d . . .
H19A H 1.0789 0.6845 -0.0940 0.087 Uiso 1 1 calc R . .
C18 C 1.1791(4) 0.7707(4) -0.0679(3) 0.0587(14) Uani 1 1 d . . .
C17 C 1.1897(3) 0.7529(3) 0.0195(3) 0.0570(13) Uani 1 1 d . . .
C11 C 1.1522(4) 0.7123(4) 0.1571(4) 0.0707(17) Uani 1 1 d . . .
C14 C 1.2538(4) 0.7500(5) 0.1550(4) 0.082(2) Uani 1 1 d . . .
C23 C 1.2358(4) 0.8324(5) -0.1043(4) 0.0795(17) Uani 1 1 d . . .
H23A H 1.2824 0.8578 -0.0720 0.095 Uiso 1 1 calc R . .
C7 C 0.8372(4) 0.8674(4) 0.2003(4) 0.0667(15) Uani 1 1 d . . .
C21 C 1.1648(6) 0.8134(5) -0.2316(4) 0.093(2) Uani 1 1 d . . .
F9 F 0.7672(4) 0.8813(5) 0.3337(3) 0.159(2) Uani 1 1 d . . .
C22 C 1.2262(5) 0.8567(5) -0.1841(5) 0.096(2) Uani 1 1 d . . .
H22A H 1.2606 0.9016 -0.2055 0.115 Uiso 1 1 calc R . .
O7 O 1.1613(4) 0.8405(4) -0.3145(4) 0.1241(19) Uani 1 1 d . . .
F8 F 0.8590(5) 0.7803(3) 0.3175(3) 0.149(2) Uani 1 1 d . . .
C9 C 0.7776(5) 0.9553(4) 0.0873(4) 0.0751(17) Uani 1 1 d . . .
C6 C 0.8438(6) 0.8560(5) 0.2936(5) 0.090(2) Uani 1 1 d . . .
F7 F 0.9134(5) 0.9004(4) 0.3244(3) 0.157(2) Uani 1 1 d . . .
C8 C 0.7872(5) 0.9358(4) 0.1718(4) 0.0795(18) Uani 1 1 d . . .
H8A H 0.7584 0.9707 0.2106 0.095 Uiso 1 1 calc R . .
C5 C 1.0062(9) 1.0099(6) -0.1657(6) 0.116(3) Uani 1 1 d . . .
C4 C 1.0092(5) 0.9695(5) -0.0797(5) 0.085(2) Uani 1 1 d . . .
C20 C 1.1080(5) 0.7486(5) -0.2022(4) 0.091(2) Uani 1 1 d . . .
H20A H 1.0664 0.7202 -0.2372 0.110 Uiso 1 1 calc R . .
C3 C 1.0400(5) 1.0195(4) -0.0146(6) 0.097(2) Uani 1 1 d . . .
H3A H 1.0572 1.0749 -0.0250 0.116 Uiso 1 1 calc R . .
C13 C 1.0877(5) 0.7492(5) 0.2230(4) 0.093(2) Uani 1 1 d . . .
H13A H 1.0899 0.8093 0.2200 0.140 Uiso 1 1 calc R . .
H13B H 1.1086 0.7313 0.2771 0.140 Uiso 1 1 calc R . .
H13C H 1.0238 0.7304 0.2139 0.140 Uiso 1 1 calc R . .
C2 C 1.0456(5) 0.9890(5) 0.0646(5) 0.089(2) Uani 1 1 d . . .
C12 C 1.1509(7) 0.6155(5) 0.1602(5) 0.110(3) Uani 1 1 d . . .
H12A H 1.0864 0.5961 0.1604 0.165 Uiso 1 1 calc R . .
H12B H 1.1824 0.5967 0.2098 0.165 Uiso 1 1 calc R . .
H12C H 1.1832 0.5935 0.1124 0.165 Uiso 1 1 calc R . .
C1 C 1.0787(13) 1.0498(10) 0.1312(9) 0.158(5) Uani 1 1 d . . .
C15 C 1.3286(5) 0.6961(7) 0.1979(5) 0.133(4) Uani 1 1 d . . .
H15A H 1.3890 0.7239 0.1953 0.199 Uiso 1 1 calc R . .
H15B H 1.3328 0.6428 0.1704 0.199 Uiso 1 1 calc R . .
H15C H 1.3110 0.6877 0.2550 0.199 Uiso 1 1 calc R . .
F4 F 0.9287(8) 1.0491(7) -0.1773(5) 0.272(7) Uani 1 1 d . . .
C16 C 1.2585(6) 0.8414(6) 0.1848(5) 0.126(3) Uani 1 1 d . . .
H16A H 1.3230 0.8607 0.1827 0.189 Uiso 1 1 calc R . .
H16B H 1.2354 0.8449 0.2409 0.189 Uiso 1 1 calc R . .
H16C H 1.2199 0.8759 0.1493 0.189 Uiso 1 1 calc R . .
F5 F 1.0019(8) 0.9588(5) -0.2256(4) 0.193(3) Uani 1 1 d . . .
F1 F 1.1034(11) 1.1221(5) 0.1065(7) 0.270(6) Uani 1 1 d . . .
N2 N 1.2706(3) 0.7515(3) 0.0637(3) 0.0670(13) Uani 1 1 d . . .
C24 C 1.1014(8) 0.7956(7) -0.3677(6) 0.136(3) Uani 1 1 d . . .
H24A H 1.0358 0.8020 -0.3504 0.164 Uiso 1 1 calc R . .
H24B H 1.1173 0.7364 -0.3664 0.164 Uiso 1 1 calc R . .
F3 F 1.1465(10) 1.0281(7) 0.1705(9) 0.299(9) Uani 1 1 d . . .
C25 C 1.1152(10) 0.8315(11) -0.4584(7) 0.184(6) Uani 1 1 d . . .
H25A H 1.1815 0.8228 -0.4749 0.221 Uiso 1 1 calc R . .
C27 C 1.0968(12) 0.9239(12) -0.4548(12) 0.255(11) Uani 1 1 d . . .
H27A H 1.1337 0.9502 -0.4112 0.305 Uiso 1 1 calc R . .
H27B H 1.0300 0.9354 -0.4456 0.305 Uiso 1 1 calc R . .
F2 F 1.0203(11) 1.0636(12) 0.1824(10) 0.386(13) Uani 1 1 d . . .
F6 F 1.0669(9) 1.0556(8) -0.1841(5) 0.295(7) Uani 1 1 d . . .
C26 C 1.0542(14) 0.7848(11) -0.5157(9) 0.273(11) Uani 1 1 d . . .
H26A H 1.0606 0.8074 -0.5707 0.409 Uiso 1 1 calc R . .
H26B H 0.9893 0.7894 -0.4980 0.409 Uiso 1 1 calc R . .
H26C H 1.0727 0.7268 -0.5159 0.409 Uiso 1 1 calc R . .
C28 C 1.130(2) 0.956(2) -0.5460(16) 0.600(17) Uani 1 1 d . . .
H28A H 1.1205 1.0157 -0.5500 0.900 Uiso 1 1 calc R . .
H28B H 1.0936 0.9283 -0.5881 0.900 Uiso 1 1 calc R . .
H28C H 1.1963 0.9437 -0.5538 0.900 Uiso 1 1 calc R . .
F11 F 0.6834(7) 1.0722(4) 0.1200(4) 0.228(5) Uani 1 1 d . . .
F10 F 0.6526(8) 1.0109(7) 0.0133(7) 0.249(6) Uani 1 1 d . . .
C10 C 0.7201(10) 1.0271(8) 0.0641(6) 0.131(4) Uani 1 1 d . . .
F12 F 0.7626(9) 1.0771(5) 0.0149(8) 0.262(6) Uani 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'
N N 0.0061 0.0033 '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'
Mn Mn 0.3368 0.7283 '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
O6 Mn1 O5 83.12(14) . . ?
O6 Mn1 O4 168.30(15) . . ?
O5 Mn1 O4 91.19(15) . . ?
O6 Mn1 O1 91.41(16) . . ?
O5 Mn1 O1 171.90(18) . . ?
O4 Mn1 O1 95.23(17) . . ?
O6 Mn1 O3 90.16(15) . . ?
O5 Mn1 O3 102.64(17) . . ?
O4 Mn1 O3 81.09(17) . . ?
O1 Mn1 O3 83.27(18) . . ?
O6 Mn1 O2 105.76(15) . . ?
O5 Mn1 O2 94.79(18) . . ?
O4 Mn1 O2 84.83(16) . . ?
O1 Mn1 O2 80.91(19) . . ?
O3 Mn1 O2 157.73(16) . . ?
C9 O4 Mn1 127.0(4) . . ?
N1 O6 Mn1 127.2(3) . . ?
C7 O3 Mn1 126.7(4) . . ?
O6 N1 C17 125.9(4) . . ?
O6 N1 C11 121.0(4) . . ?
C17 N1 C11 112.4(4) . . ?
N2 O5 Mn1 124.8(3) 4_465 . ?
C2 O1 Mn1 125.0(5) . . ?
C4 O2 Mn1 126.0(5) . . ?
C18 C19 C20 118.6(7) . . ?
C19 C18 C23 119.2(6) . . ?
C19 C18 C17 121.5(6) . . ?
C23 C18 C17 119.3(6) . . ?
N2 C17 N1 107.4(5) . . ?
N2 C17 C18 127.5(5) . . ?
N1 C17 C18 125.1(5) . . ?
N1 C11 C13 109.8(5) . . ?
N1 C11 C12 106.8(6) . . ?
C13 C11 C12 111.0(6) . . ?
N1 C11 C14 100.1(5) . . ?
C13 C11 C14 114.6(6) . . ?
C12 C11 C14 113.5(6) . . ?
N2 C14 C15 110.2(5) . . ?
N2 C14 C16 106.6(6) . . ?
C15 C14 C16 111.4(7) . . ?
N2 C14 C11 100.0(5) . . ?
C15 C14 C11 114.1(7) . . ?
C16 C14 C11 113.7(5) . . ?
C22 C23 C18 123.1(7) . . ?
O3 C7 C8 127.6(6) . . ?
O3 C7 C6 115.1(6) . . ?
C8 C7 C6 117.2(6) . . ?
C22 C21 C20 124.0(7) . . ?
C22 C21 O7 113.8(8) . . ?
C20 C21 O7 122.2(8) . . ?
C21 C22 C23 117.2(7) . . ?
C24 O7 C21 116.4(8) . . ?
O4 C9 C8 125.8(6) . . ?
O4 C9 C10 115.5(7) . . ?
C8 C9 C10 118.7(6) . . ?
F8 C6 F7 105.7(7) . . ?
F8 C6 F9 106.1(7) . . ?
F7 C6 F9 105.2(7) . . ?
F8 C6 C7 114.8(6) . . ?
F7 C6 C7 110.9(7) . . ?
F9 C6 C7 113.4(6) . . ?
C7 C8 C9 123.3(6) . . ?
F6 C5 F5 104.2(11) . . ?
F6 C5 F4 106.6(10) . . ?
F5 C5 F4 99.4(11) . . ?
F6 C5 C4 118.4(11) . . ?
F5 C5 C4 114.9(7) . . ?
F4 C5 C4 111.4(9) . . ?
O2 C4 C3 128.0(7) . . ?
O2 C4 C5 115.2(7) . . ?
C3 C4 C5 116.8(7) . . ?
C21 C20 C19 117.6(7) . . ?
C2 C3 C4 121.2(7) . . ?
O1 C2 C3 130.1(7) . . ?
O1 C2 C1 113.3(9) . . ?
C3 C2 C1 116.6(9) . . ?
F2 C1 F3 103.9(17) . . ?
F2 C1 F1 103.9(18) . . ?
F3 C1 F1 102.1(13) . . ?
F2 C1 C2 113.4(12) . . ?
F3 C1 C2 115.6(15) . . ?
F1 C1 C2 116.4(13) . . ?
O5 N2 C17 124.5(5) 4_565 . ?
O5 N2 C14 122.0(5) 4_565 . ?
C17 N2 C14 112.8(4) . . ?
O7 C24 C25 107.8(9) . . ?
C26 C25 C27 115.0(13) . . ?
C26 C25 C24 108.9(12) . . ?
C27 C25 C24 107.5(13) . . ?
C25 C27 C28 103(2) . . ?
F11 C10 F12 106.2(11) . . ?
F11 C10 F10 105.4(11) . . ?
F12 C10 F10 94.6(9) . . ?
F11 C10 C9 119.6(8) . . ?
F12 C10 C9 113.1(11) . . ?
F10 C10 C9 114.8(11) . . ?
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
Mn1 O6 2.120(4) . ?
Mn1 O5 2.124(4) . ?
Mn1 O4 2.153(4) . ?
Mn1 O1 2.155(4) . ?
Mn1 O3 2.157(4) . ?
Mn1 O2 2.172(5) . ?
O4 C9 1.242(7) . ?
O6 N1 1.290(5) . ?
O3 C7 1.216(7) . ?
N1 C17 1.346(6) . ?
N1 C11 1.498(7) . ?
O5 N2 1.299(5) 4_465 ?
O1 C2 1.224(9) . ?
O2 C4 1.240(8) . ?
C19 C18 1.374(8) . ?
C19 C20 1.423(10) . ?
C18 C23 1.395(8) . ?
C18 C17 1.440(7) . ?
C17 N2 1.342(6) . ?
C11 C13 1.515(8) . ?
C11 C12 1.543(10) . ?
C11 C14 1.552(9) . ?
C14 N2 1.487(8) . ?
C14 C15 1.524(9) . ?
C14 C16 1.535(11) . ?
C23 C22 1.347(10) . ?
C7 C8 1.376(9) . ?
C7 C6 1.512(9) . ?
C21 C22 1.344(11) . ?
C21 C20 1.389(11) . ?
C21 O7 1.402(8) . ?
F9 C6 1.320(8) . ?
O7 C24 1.399(10) . ?
F8 C6 1.284(9) . ?
C9 C8 1.399(9) . ?
C9 C10 1.451(11) . ?
C6 F7 1.307(9) . ?
C5 F6 1.161(12) . ?
C5 F5 1.261(11) . ?
C5 F4 1.272(12) . ?
C5 C4 1.525(11) . ?
C4 C3 1.385(11) . ?
C3 C2 1.365(11) . ?
C2 C1 1.517(13) . ?
C1 F2 1.184(16) . ?
C1 F3 1.197(18) . ?
C1 F1 1.267(15) . ?
N2 O5 1.299(5) 4_565 ?
C24 C25 1.578(14) . ?
C25 C26 1.463(19) . ?
C25 C27 1.50(2) . ?
C27 C28 1.62(3) . ?
F11 C10 1.263(10) . ?
F10 C10 1.280(14) . ?
C10 F12 1.273(14) . ?
