#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/57/7035723.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_7035723
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            'C44 H48 Cl2 N6 Ni2 O8'
_chemical_formula_weight         977.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 123.009(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6889(7)
_cell_length_b                   13.9132(7)
_cell_length_c                   15.1302(6)
_cell_measurement_reflns_used    7708
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.019
_cell_measurement_theta_min      2.172
_cell_volume                     2416.5(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0225
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0299
_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)+(0.0330P)²+1.7202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                3883
_reflns_number_total             4255
_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:

'_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      P21/c
_cod_database_code               7035723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.34625(2) 0.607348(17) 0.448485(18) 0.02891(9) Uani 1 1 d .
O1 O 0.37496(11) 0.46581(10) 0.43007(10) 0.0336(3) Uani 1 1 d .
O2 O 0.50178(12) 0.35509(10) 0.53751(12) 0.0402(3) Uani 1 1 d .
O4 O 0.32787(13) 0.75563(11) 0.47006(13) 0.0460(4) Uani 1 1 d D
H4B H 0.278(2) 0.7884(19) 0.4218(19) 0.055 Uiso 1 1 d D
O3 O 0.11421(14) 0.26855(13) 0.63036(15) 0.0588(5) Uani 1 1 d .
N1 N 0.17953(13) 0.57535(12) 0.41702(12) 0.0315(3) Uani 1 1 d .
N2 N 0.24795(15) 0.62263(13) 0.28556(13) 0.0379(4) Uani 1 1 d .
N3 N 0.38849(14) 0.58944(12) 0.60183(13) 0.0321(4) Uani 1 1 d .
C1 C 0.09591(17) 0.62971(16) 0.31961(17) 0.0402(5) Uani 1 1 d .
H1A H 0.0941 0.6965 0.3370 0.048 Uiso 1 1 calc R
H1B H 0.0183 0.6033 0.2883 0.048 Uiso 1 1 calc R
C2 C 0.13248(18) 0.62305(16) 0.24249(17) 0.0418(5) Uani 1 1 d .
C3 C 0.0537(2) 0.6199(2) 0.1351(2) 0.0641(7) Uani 1 1 d .
H3A H -0.0259 0.6197 0.1068 0.077 Uiso 1 1 calc R
C4 C 0.0954(3) 0.6171(3) 0.0702(2) 0.0777(9) Uani 1 1 d .
H4A H 0.0439 0.6152 -0.0026 0.093 Uiso 1 1 calc R
C5 C 0.2130(3) 0.6173(2) 0.1135(2) 0.0671(8) Uani 1 1 d .
H5A H 0.2423 0.6158 0.0707 0.081 Uiso 1 1 calc R
C6 C 0.2871(2) 0.61964(18) 0.22155(18) 0.0479(6) Uani 1 1 d .
H6A H 0.3671 0.6191 0.2510 0.057 Uiso 1 1 calc R
C7 C 0.17825(18) 0.60872(16) 0.50893(17) 0.0403(5) Uani 1 1 d .
H7A H 0.1181 0.5748 0.5117 0.048 Uiso 1 1 calc R
H7B H 0.1602 0.6768 0.5017 0.048 Uiso 1 1 calc R
C8 C 0.29530(18) 0.59132(15) 0.61001(17) 0.0382(5) Uani 1 1 d .
C9 C 0.3059(2) 0.5793(2) 0.7050(2) 0.0574(7) Uani 1 1 d .
H9A H 0.2405 0.5810 0.7090 0.069 Uiso 1 1 calc R
C10 C 0.4154(3) 0.5646(2) 0.7946(2) 0.0663(8) Uani 1 1 d .
H10A H 0.4245 0.5569 0.8597 0.080 Uiso 1 1 calc R
C11 C 0.5109(2) 0.56153(19) 0.78669(18) 0.0519(6) Uani 1 1 d .
H11A H 0.5852 0.5512 0.8460 0.062 Uiso 1 1 calc R
C12 C 0.49412(18) 0.57396(15) 0.68951(16) 0.0381(5) Uani 1 1 d .
H12A H 0.5585 0.5716 0.6840 0.046 Uiso 1 1 calc R
C13 C 0.15007(16) 0.47064(14) 0.39373(15) 0.0341(4) Uani 1 1 d .
H13A H 0.1671 0.4510 0.3420 0.041 Uiso 1 1 calc R
H13B H 0.0668 0.4633 0.3615 0.041 Uiso 1 1 calc R
C14 C 0.21183(16) 0.40270(14) 0.48614(15) 0.0312(4) Uani 1 1 d .
C15 C 0.14566(17) 0.36513(16) 0.52216(18) 0.0398(5) Uani 1 1 d .
H15A H 0.0686 0.3847 0.4900 0.048 Uiso 1 1 calc R
C16 C 0.19014(18) 0.29980(16) 0.60395(18) 0.0408(5) Uani 1 1 d .
C17 C 0.30491(19) 0.27020(17) 0.65308(18) 0.0447(5) Uani 1 1 d .
H17A H 0.3368 0.2276 0.7095 0.054 Uiso 1 1 calc R
C18 C 0.37120(18) 0.30531(16) 0.61645(17) 0.0406(5) Uani 1 1 d .
H18A H 0.4477 0.2842 0.6485 0.049 Uiso 1 1 calc R
C19 C 0.32854(16) 0.37046(14) 0.53418(15) 0.0314(4) Uani 1 1 d .
C22 C 0.4242(2) 0.81281(19) 0.5419(2) 0.0645(7) Uani 1 1 d .
H20A H 0.3987 0.8774 0.5403 0.097 Uiso 1 1 calc R
H20B H 0.4803 0.8129 0.5224 0.097 Uiso 1 1 calc R
H20C H 0.4593 0.7870 0.6116 0.097 Uiso 1 1 calc R
C21 C 0.1510(2) 0.1907(2) 0.7032(2) 0.0659(8) Uani 1 1 d .
H21A H 0.0908 0.1758 0.7153 0.099 Uiso 1 1 calc R
H21B H 0.2206 0.2086 0.7685 0.099 Uiso 1 1 calc R
H21C H 0.1663 0.1354 0.6746 0.099 Uiso 1 1 calc R
C20 C 0.40711(16) 0.40054(13) 0.49811(15) 0.0305(4) Uani 1 1 d .
Cl1 Cl 0.13160(5) 0.88763(5) 0.32270(6) 0.06069(18) 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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
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 Ni1 O1 90.00(5) 3_666 .
O2 Ni1 N3 105.48(6) 3_666 .
O1 Ni1 N3 94.53(6) . .
O2 Ni1 N2 93.54(6) 3_666 .
O1 Ni1 N2 89.15(6) . .
N3 Ni1 N2 160.61(7) . .
O2 Ni1 N1 173.59(6) 3_666 .
O1 Ni1 N1 91.75(6) . .
N3 Ni1 N1 80.53(6) . .
N2 Ni1 N1 80.33(6) . .
O2 Ni1 O4 86.26(6) 3_666 .
O1 Ni1 O4 176.21(6) . .
N3 Ni1 O4 85.93(7) . .
N2 Ni1 O4 91.64(7) . .
N1 Ni1 O4 92.03(6) . .
C20 O1 Ni1 125.97(12) . .
C20 O2 Ni1 130.32(13) . 3_666
C22 O4 Ni1 121.76(14) . .
C16 O3 C21 117.43(18) . .
C7 N1 C1 112.08(16) . .
C7 N1 C13 112.77(16) . .
C1 N1 C13 107.29(15) . .
C7 N1 Ni1 106.73(12) . .
C1 N1 Ni1 105.67(12) . .
C13 N1 Ni1 112.14(11) . .
C6 N2 C2 118.61(19) . .
C6 N2 Ni1 126.80(15) . .
C2 N2 Ni1 114.00(14) . .
C12 N3 C8 118.41(18) . .
C12 N3 Ni1 128.06(14) . .
C8 N3 Ni1 113.50(13) . .
N1 C1 C2 109.62(16) . .
N2 C2 C3 122.0(2) . .
N2 C2 C1 115.20(19) . .
C3 C2 C1 122.7(2) . .
C2 C3 C4 118.7(3) . .
C5 C4 C3 119.6(3) . .
C4 C5 C6 118.9(3) . .
N2 C6 C5 122.2(2) . .
N1 C7 C8 110.62(16) . .
N3 C8 C9 121.9(2) . .
N3 C8 C7 116.36(18) . .
C9 C8 C7 121.7(2) . .
C8 C9 C10 118.9(2) . .
C11 C10 C9 119.6(2) . .
C12 C11 C10 118.5(2) . .
N3 C12 C11 122.7(2) . .
N1 C13 C14 116.57(16) . .
C15 C14 C19 118.21(18) . .
C15 C14 C13 116.34(17) . .
C19 C14 C13 125.34(17) . .
C16 C15 C14 122.41(19) . .
O3 C16 C15 115.81(18) . .
O3 C16 C17 124.6(2) . .
C15 C16 C17 119.62(19) . .
C18 C17 C16 118.6(2) . .
C17 C18 C19 122.88(19) . .
C18 C19 C14 118.20(18) . .
C18 C19 C20 118.19(17) . .
C14 C19 C20 123.58(17) . .
O1 C20 O2 124.00(18) . .
O1 C20 C19 119.75(16) . .
O2 C20 C19 116.22(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.0410(13) 3_666
Ni1 O1 2.0565(13) .
Ni1 N3 2.0779(16) .
Ni1 N2 2.0781(17) .
Ni1 N1 2.1094(15) .
Ni1 O4 2.1249(16) .
O1 C20 1.259(2) .
O2 C20 1.262(2) .
O2 Ni1 2.0410(13) 3_666
O4 C22 1.411(3) .
O3 C16 1.372(2) .
O3 C21 1.427(3) .
N1 C7 1.475(3) .
N1 C1 1.489(2) .
N1 C13 1.502(3) .
N2 C6 1.339(3) .
N2 C2 1.342(3) .
N3 C12 1.344(3) .
N3 C8 1.347(3) .
C1 C2 1.502(3) .
C2 C3 1.377(3) .
C3 C4 1.378(4) .
C4 C5 1.367(4) .
C5 C6 1.377(3) .
C7 C8 1.515(3) .
C8 C9 1.374(3) .
C9 C10 1.383(4) .
C10 C11 1.376(4) .
C11 C12 1.370(3) .
C13 C14 1.508(3) .
C14 C15 1.389(3) .
C14 C19 1.420(3) .
C15 C16 1.381(3) .
C16 C17 1.385(3) .
C17 C18 1.385(3) .
C18 C19 1.386(3) .
C19 C20 1.506(3) .
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 0.267 0.108 0.403 61 17 ' '
2 0.267 0.392 0.903 61 17 ' '
3 0.733 0.608 0.097 61 17 ' '
4 0.733 0.892 0.597 61 17 ' '
