#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:08:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180125 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/23/7102366.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_7102366
loop_
_publ_author_name
'Kaizer, József'
'Baráth, Gábor'
'Pap, József'
'Speier, Gábor'
'Giorgi, Michel'
'Réglier, Marius'
_publ_section_title
;
 Manganese and iron flavonolates as flavonol 2,4-dioxygenase mimics.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5235
_journal_page_last               5237
_journal_paper_doi               10.1039/b711864c
_journal_year                    2007
_chemical_formula_sum            'C40 H28 Mn N2 O6'
_chemical_formula_weight         687.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.361(4)
_cell_angle_beta                 97.542(4)
_cell_angle_gamma                106.255(4)
_cell_formula_units_Z            1
_cell_length_a                   8.3100(6)
_cell_length_b                   10.0950(6)
_cell_length_c                   11.1670(5)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.07
_cell_volume                     793.82(8)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Brucker-Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi scan'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2882
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             355
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0444
_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)+(0.0912P)²+0.3239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                2667
_reflns_number_total             2882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711864c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7102366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mn1 Mn 0.5000 0.5000 0.5000 0.0359(2) Uani 1 2 d S
O1 O 0.2656(2) 0.00749(19) 0.02466(17) 0.0409(4) Uani 1 1 d .
O2 O 0.4608(2) 0.26252(19) 0.38322(17) 0.0393(4) Uani 1 1 d .
O3 O 0.3375(2) 0.44067(18) 0.30236(18) 0.0401(4) Uani 1 1 d .
N1 N 0.2453(3) 0.4315(3) 0.5666(2) 0.0444(5) Uani 1 1 d .
C1 C 0.3796(3) 0.2065(3) 0.2559(2) 0.0333(5) Uani 1 1 d .
C2 C 0.3550(3) 0.0603(3) 0.1570(2) 0.0351(5) Uani 1 1 d .
C3 C 0.4117(3) -0.0573(3) 0.1744(3) 0.0367(5) Uani 1 1 d .
C4 C 0.4870(4) -0.0400(3) 0.3017(3) 0.0490(6) Uani 1 1 d .
H4 H 0.4975 0.0461 0.3713 0.059 Uiso 1 1 d R
C5 C 0.5346(4) -0.1553(4) 0.3151(3) 0.0583(7) Uani 1 1 d .
H5 H 0.5901 -0.1377 0.4052 0.070 Uiso 1 1 d R
C6 C 0.5110(4) -0.2898(3) 0.2019(4) 0.0575(8) Uani 1 1 d .
H6 H 0.5546 -0.3669 0.2199 0.069 Uiso 1 1 d R
C7 C 0.4386(4) -0.3075(3) 0.0756(3) 0.0573(8) Uani 1 1 d .
H7 H 0.4139 -0.3963 0.0012 0.069 Uiso 1 1 d R
C8 C 0.3884(4) -0.1952(3) 0.0598(3) 0.0474(6) Uani 1 1 d .
H8 H 0.3385 -0.1964 -0.0256 0.057 Uiso 1 1 d R
C9 C 0.3119(3) 0.3057(3) 0.2152(2) 0.0344(5) Uani 1 1 d .
C10 C 0.2167(3) 0.2446(3) 0.0761(3) 0.0364(5) Uani 1 1 d .
C11 C 0.1430(3) 0.3296(3) 0.0271(3) 0.0450(6) Uani 1 1 d .
H11 H 0.1650 0.4421 0.0939 0.054 Uiso 1 1 d R
C12 C 0.0546(4) 0.2659(4) -0.1064(3) 0.0549(7) Uani 1 1 d .
H12 H -0.0010 0.3247 -0.1468 0.066 Uiso 1 1 d R
C13 C 0.0370(4) 0.1142(4) -0.1962(3) 0.0582(8) Uani 1 1 d .
H13 H -0.0310 0.0836 -0.2868 0.070 Uiso 1 1 d R
C14 C 0.1079(4) 0.0296(3) -0.1516(3) 0.0505(7) Uani 1 1 d .
H14 H 0.1078 -0.0764 -0.2090 0.061 Uiso 1 1 d R
C15 C 0.1977(3) 0.0953(3) -0.0150(3) 0.0396(5) Uani 1 1 d .
C16 C 0.1343(4) 0.2847(3) 0.5088(3) 0.0524(7) Uani 1 1 d .
H16 H 0.1753 0.2109 0.4509 0.063 Uiso 1 1 d R
C17 C -0.0308(4) 0.2412(4) 0.5252(4) 0.0636(8) Uani 1 1 d .
H17 H -0.1084 0.1415 0.4835 0.076 Uiso 1 1 d R
C18 C -0.0847(4) 0.3546(4) 0.6077(3) 0.0621(8) Uani 1 1 d .
H18 H -0.1997 0.3244 0.6214 0.075 Uiso 1 1 d R
C19 C 0.0296(4) 0.5059(4) 0.6709(3) 0.0587(8) Uani 1 1 d .
H19 H -0.0185 0.5798 0.7173 0.070 Uiso 1 1 d R
C20 C 0.1915(4) 0.5389(4) 0.6472(3) 0.0519(7) Uani 1 1 d .
H20 H 0.2791 0.6534 0.6928 0.062 Uiso 1 1 d 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'
Mn Mn 0.3368 0.7283 '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'
N N 0.0061 0.0033 '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 O2 180.0 2_666 .
O2 Mn1 O3 103.19(6) 2_666 .
O2 Mn1 O3 76.81(6) . .
O2 Mn1 O3 76.81(6) 2_666 2_666
O2 Mn1 O3 103.19(6) . 2_666
O3 Mn1 O3 180.0 . 2_666
O2 Mn1 N1 89.01(7) 2_666 .
O2 Mn1 N1 90.99(7) . .
O3 Mn1 N1 88.83(7) . .
O3 Mn1 N1 91.17(7) 2_666 .
O2 Mn1 N1 90.99(7) 2_666 2_666
O2 Mn1 N1 89.01(7) . 2_666
O3 Mn1 N1 91.17(7) . 2_666
O3 Mn1 N1 88.83(7) 2_666 2_666
N1 Mn1 N1 180.0 . 2_666
C15 O1 C2 121.70(18) . .
C1 O2 Mn1 113.52(14) . .
C9 O3 Mn1 112.31(14) . .
C16 N1 C20 116.7(2) . .
C16 N1 Mn1 120.95(18) . .
C20 N1 Mn1 121.49(19) . .
O2 C1 C2 124.3(2) . .
O2 C1 C9 117.46(19) . .
C2 C1 C9 118.3(2) . .
O1 C2 C1 121.2(2) . .
O1 C2 C3 111.17(19) . .
C1 C2 C3 127.6(2) . .
C4 C3 C8 117.7(2) . .
C4 C3 C2 122.6(2) . .
C8 C3 C2 119.7(2) . .
C5 C4 C3 121.2(3) . .
C5 C4 H4 123.1 . .
C3 C4 H4 115.6 . .
C6 C5 C4 120.4(3) . .
C6 C5 H5 120.7 . .
C4 C5 H5 118.8 . .
C7 C6 C5 118.9(3) . .
C7 C6 H6 125.4 . .
C5 C6 H6 115.6 . .
C8 C7 C6 121.7(3) . .
C8 C7 H7 117.2 . .
C6 C7 H7 120.8 . .
C7 C8 C3 120.0(3) . .
C7 C8 H8 127.5 . .
C3 C8 H8 112.5 . .
O3 C9 C10 122.1(2) . .
O3 C9 C1 119.4(2) . .
C10 C9 C1 118.5(2) . .
C15 C10 C11 118.4(2) . .
C15 C10 C9 118.6(2) . .
C11 C10 C9 123.0(2) . .
C12 C11 C10 120.4(3) . .
C12 C11 H11 121.9 . .
C10 C11 H11 117.6 . .
C11 C12 C13 119.9(3) . .
C11 C12 H12 122.9 . .
C13 C12 H12 117.1 . .
C14 C13 C12 120.8(3) . .
C14 C13 H13 128.4 . .
C12 C13 H13 110.8 . .
C13 C14 C15 118.9(3) . .
C13 C14 H14 126.3 . .
C15 C14 H14 114.7 . .
O1 C15 C10 121.6(2) . .
O1 C15 C14 116.9(2) . .
C10 C15 C14 121.5(2) . .
N1 C16 C17 123.5(3) . .
N1 C16 H16 114.9 . .
C17 C16 H16 121.5 . .
C16 C17 C18 118.8(3) . .
C16 C17 H17 123.7 . .
C18 C17 H17 117.5 . .
C19 C18 C17 118.5(3) . .
C19 C18 H18 122.4 . .
C17 C18 H18 119.1 . .
C18 C19 C20 118.8(3) . .
C18 C19 H19 114.8 . .
C20 C19 H19 125.8 . .
N1 C20 C19 123.7(3) . .
N1 C20 H20 116.5 . .
C19 C20 H20 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1274(16) 2_666
Mn1 O2 2.1274(16) .
Mn1 O3 2.1839(18) .
Mn1 O3 2.1840(18) 2_666
Mn1 N1 2.348(2) .
Mn1 N1 2.348(2) 2_666
O1 C15 1.351(3) .
O1 C2 1.374(3) .
O2 C1 1.302(3) .
O3 C9 1.257(3) .
N1 C16 1.335(4) .
N1 C20 1.337(3) .
C1 C2 1.385(3) .
C1 C9 1.460(3) .
C2 C3 1.463(3) .
C3 C4 1.397(4) .
C3 C8 1.409(3) .
C4 C5 1.383(4) .
C4 H4 0.8779 .
C5 C6 1.380(4) .
C5 H5 0.9732 .
C6 C7 1.378(5) .
C6 H6 1.0208 .
C7 C8 1.377(4) .
C7 H7 0.8936 .
C8 H8 0.9818 .
C9 C10 1.437(4) .
C10 C15 1.393(3) .
C10 C11 1.410(3) .
C11 C12 1.365(4) .
C11 H11 1.0278 .
C12 C13 1.410(5) .
C12 H12 1.0406 .
C13 C14 1.367(4) .
C13 H13 0.9700 .
C14 C15 1.395(4) .
C14 H14 1.0052 .
C16 C17 1.379(4) .
C16 H16 0.9526 .
C17 C18 1.385(5) .
C17 H17 0.9127 .
C18 C19 1.375(5) .
C18 H18 0.9705 .
C19 C20 1.380(4) .
C19 H19 0.9494 .
C20 H20 1.0437 .
