#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/57/7035720.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_7035720
loop_
_publ_author_name
'Sun, Ying-Ji'
'Huang, Qian-Qian'
'Li, Pei'
'Zhang, Jian-Jun'
_publ_section_title
;
 Catalytic dioxygenation of flavonol by M(II)-complexes (M = Mn, Fe, Co,
 Ni, Cu and Zn) - mimicking the M(II)-substituted quercetin
 2,3-dioxygenase.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13926
_journal_page_last               13938
_journal_paper_doi               10.1039/c5dt01760b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C42 H40 Cl2 Fe2 N6 O6'
_chemical_formula_weight         907.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-24 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.847(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.736(4)
_cell_length_b                   20.255(9)
_cell_length_c                   12.610(6)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.660
_cell_measurement_theta_min      2.550
_cell_volume                     2219.7(18)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11635
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0403
_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)+(0.0412P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                2746
_reflns_number_total             3858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01760b2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035720--7035724.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7035720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe 0.44684(4) 0.108726(19) 1.04897(3) 0.03176(15) Uani 1 1 d .
Cl1 Cl 0.54300(9) 0.20233(4) 1.16393(6) 0.0466(2) Uani 1 1 d .
O1 O 0.3500(2) 0.03163(9) 0.94361(14) 0.0370(5) Uani 1 1 d .
O2 O 0.4592(2) -0.04233(9) 0.84653(14) 0.0459(5) Uani 1 1 d .
O3 O 0.3406(3) 0.17163(11) 0.49010(16) 0.0656(7) Uani 1 1 d .
N1 N 0.3142(2) 0.17909(11) 0.93506(17) 0.0344(6) Uani 1 1 d .
N2 N 0.2197(3) 0.11428(11) 1.10467(18) 0.0375(6) Uani 1 1 d .
N3 N 0.6036(2) 0.13326(11) 0.93292(17) 0.0325(6) Uani 1 1 d .
C1 C 0.1595(3) 0.07008(15) 1.1671(2) 0.0431(8) Uani 1 1 d .
H1A H 0.2200 0.0347 1.1930 0.052 Uiso 1 1 calc R
C2 C 0.0119(4) 0.07483(17) 1.1945(2) 0.0544(9) Uani 1 1 d .
H2A H -0.0269 0.0432 1.2380 0.065 Uiso 1 1 calc R
C3 C -0.0776(4) 0.12713(19) 1.1566(3) 0.0567(10) Uani 1 1 d .
H3A H -0.1775 0.1318 1.1749 0.068 Uiso 1 1 calc R
C4 C -0.0178(3) 0.17219(16) 1.0918(2) 0.0453(8) Uani 1 1 d .
H4A H -0.0771 0.2076 1.0645 0.054 Uiso 1 1 calc R
C5 C 0.1315(3) 0.16472(15) 1.0673(2) 0.0388(7) Uani 1 1 d .
C6 C 0.2093(3) 0.21329(14) 1.0011(2) 0.0432(8) Uani 1 1 d .
H6A H 0.1324 0.2374 0.9555 0.052 Uiso 1 1 calc R
H6B H 0.2670 0.2448 1.0474 0.052 Uiso 1 1 calc R
C7 C 0.5689(3) 0.18662(14) 0.8739(2) 0.0360(7) Uani 1 1 d .
C8 C 0.6591(4) 0.20701(16) 0.7965(2) 0.0508(9) Uani 1 1 d .
H8A H 0.6346 0.2451 0.7573 0.061 Uiso 1 1 calc R
C9 C 0.7859(4) 0.17000(18) 0.7783(3) 0.0585(9) Uani 1 1 d .
H9A H 0.8493 0.1831 0.7272 0.070 Uiso 1 1 calc R
C10 C 0.8174(3) 0.11394(16) 0.8361(2) 0.0475(8) Uani 1 1 d .
H10A H 0.9004 0.0874 0.8232 0.057 Uiso 1 1 calc R
C11 C 0.7254(3) 0.09716(14) 0.9131(2) 0.0391(7) Uani 1 1 d .
H11A H 0.7485 0.0593 0.9533 0.047 Uiso 1 1 calc R
C12 C 0.4286(3) 0.22424(13) 0.8976(2) 0.0429(8) Uani 1 1 d .
H12A H 0.4570 0.2572 0.9518 0.051 Uiso 1 1 calc R
H12B H 0.3847 0.2468 0.8338 0.051 Uiso 1 1 calc R
C13 C 0.2181(3) 0.14622(14) 0.8458(2) 0.0384(7) Uani 1 1 d .
H13A H 0.1444 0.1782 0.8143 0.046 Uiso 1 1 calc R
H13B H 0.1601 0.1112 0.8757 0.046 Uiso 1 1 calc R
C14 C 0.3015(3) 0.11720(14) 0.7581(2) 0.0334(7) Uani 1 1 d .
C15 C 0.2914(3) 0.15329(14) 0.6646(2) 0.0417(8) Uani 1 1 d .
H15A H 0.2375 0.1930 0.6607 0.050 Uiso 1 1 calc R
C16 C 0.3596(4) 0.13154(15) 0.5769(2) 0.0458(8) Uani 1 1 d .
C17 C 0.4391(4) 0.07305(16) 0.5822(2) 0.0515(9) Uani 1 1 d .
H17A H 0.4871 0.0583 0.5241 0.062 Uiso 1 1 calc R
C18 C 0.4471(4) 0.03654(15) 0.6742(2) 0.0461(8) Uani 1 1 d .
H18A H 0.4995 -0.0035 0.6766 0.055 Uiso 1 1 calc R
C19 C 0.3804(3) 0.05687(13) 0.7631(2) 0.0333(7) Uani 1 1 d .
C20 C 0.3970(3) 0.01300(14) 0.8588(2) 0.0356(7) Uani 1 1 d .
C21 C 0.3921(5) 0.14771(18) 0.3940(2) 0.0823(13) Uani 1 1 d .
H21A H 0.3776 0.1812 0.3400 0.124 Uiso 1 1 calc R
H21B H 0.3343 0.1091 0.3710 0.124 Uiso 1 1 calc R
H21C H 0.4994 0.1367 0.4061 0.124 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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Fe1 N3 110.79(9) 3_657 .
O2 Fe1 O1 91.59(8) 3_657 .
N3 Fe1 O1 89.15(8) . .
O2 Fe1 N2 98.56(9) 3_657 .
N3 Fe1 N2 150.32(9) . .
O1 Fe1 N2 85.60(8) . .
O2 Fe1 N1 173.40(8) 3_657 .
N3 Fe1 N1 75.15(9) . .
O1 Fe1 N1 85.52(8) . .
N2 Fe1 N1 75.32(9) . .
O2 Fe1 Cl1 92.12(7) 3_657 .
N3 Fe1 Cl1 91.13(6) . .
O1 Fe1 Cl1 175.91(5) . .
N2 Fe1 Cl1 92.16(7) . .
N1 Fe1 Cl1 90.61(7) . .
C20 O1 Fe1 127.19(18) . .
C20 O2 Fe1 132.04(19) . 3_657
C16 O3 C21 117.4(2) . .
C12 N1 C6 111.9(2) . .
C12 N1 C13 112.6(2) . .
C6 N1 C13 107.6(2) . .
C12 N1 Fe1 105.99(17) . .
C6 N1 Fe1 104.22(16) . .
C13 N1 Fe1 114.28(16) . .
C1 N2 C5 118.2(3) . .
C1 N2 Fe1 125.7(2) . .
C5 N2 Fe1 115.97(19) . .
C7 N3 C11 118.8(2) . .
C7 N3 Fe1 116.21(18) . .
C11 N3 Fe1 124.92(19) . .
N2 C1 C2 122.6(3) . .
C3 C2 C1 118.9(3) . .
C2 C3 C4 119.1(3) . .
C3 C4 C5 119.3(3) . .
N2 C5 C4 122.0(3) . .
N2 C5 C6 114.9(3) . .
C4 C5 C6 123.1(3) . .
N1 C6 C5 110.5(2) . .
N3 C7 C8 121.7(3) . .
N3 C7 C12 116.5(2) . .
C8 C7 C12 121.8(3) . .
C9 C8 C7 118.9(3) . .
C10 C9 C8 119.1(3) . .
C9 C10 C11 119.2(3) . .
N3 C11 C10 122.3(3) . .
N1 C12 C7 110.2(2) . .
N1 C13 C14 116.9(2) . .
C15 C14 C19 119.2(3) . .
C15 C14 C13 115.3(2) . .
C19 C14 C13 125.5(3) . .
C14 C15 C16 121.3(3) . .
O3 C16 C17 125.1(3) . .
O3 C16 C15 115.3(3) . .
C17 C16 C15 119.6(3) . .
C16 C17 C18 119.3(3) . .
C17 C18 C19 122.5(3) . .
C18 C19 C14 118.1(3) . .
C18 C19 C20 117.7(3) . .
C14 C19 C20 124.2(3) . .
O1 C20 O2 124.0(3) . .
O1 C20 C19 120.1(3) . .
O2 C20 C19 115.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 2.000(2) 3_657
Fe1 N3 2.162(2) .
Fe1 O1 2.166(2) .
Fe1 N2 2.175(2) .
Fe1 N1 2.258(2) .
Fe1 Cl1 2.4806(11) .
O1 C20 1.243(3) .
O2 C20 1.262(3) .
O2 Fe1 2.000(2) 3_657
O3 C16 1.359(3) .
O3 C21 1.420(4) .
N1 C12 1.468(3) .
N1 C6 1.472(3) .
N1 C13 1.490(3) .
N2 C1 1.335(3) .
N2 C5 1.336(3) .
N3 C7 1.329(3) .
N3 C11 1.336(3) .
C1 C2 1.372(4) .
C2 C3 1.373(4) .
C3 C4 1.364(4) .
C4 C5 1.379(4) .
C5 C6 1.497(4) .
C7 C8 1.379(4) .
C7 C12 1.499(4) .
C8 C9 1.376(4) .
C9 C10 1.362(4) .
C10 C11 1.365(4) .
C13 C14 1.504(4) .
C14 C15 1.383(4) .
C14 C19 1.401(4) .
C15 C16 1.381(4) .
C16 C17 1.371(4) .
C17 C18 1.371(4) .
C18 C19 1.379(4) .
C19 C20 1.493(4) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 1.000 0.500 184 47 ' '
2 0.500 0.500 0.000 184 47 ' '
