#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:39:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179982 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/76/7027697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027697
loop_
_publ_author_name
'Balogh-Hergovich, Éva'
'Kaizer, József'
'Speier, Gábor'
'Argay, Gyula'
'Párkányi, László'
_publ_section_title
;
 Kinetic studies on the copper(II)-mediated oxygenolysis of the
 flavonolate ligand. Crystal structures of [Cu(fla)2] (fla =
 flavonolate) and [Cu(O-bs)2(py)3]
 (O-bs = O-benzoylsalicylate) †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3847
_journal_paper_doi               10.1039/a905684j
_journal_year                    1999
_chemical_formula_sum            'C32 H20 Cl6 Cu O6'
_chemical_formula_weight         776.72
_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
_cell_angle_alpha                103.77(2)
_cell_angle_beta                 105.76(2)
_cell_angle_gamma                99.61(2)
_cell_formula_units_Z            1
_cell_length_a                   7.273(1)
_cell_length_b                   10.691(1)
_cell_length_c                   11.229(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      24.17
_cell_volume                     790.7(2)
_computing_cell_refinement       'Enraf-Nonius CAD4 Program'
_computing_data_collection       'Enraf-Nonius CAD4 Program'
_computing_data_reduction        'Enraf-Nonius MoLen: Process'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega/theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3250
_diffrn_reflns_theta_max         74.98
_diffrn_reflns_theta_min         4.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1hr
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.023
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             391
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²l³/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.488
_refine_ls_goodness_of_fit_obs   0.501
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.488
_refine_ls_restrained_S_obs      0.501
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.1414P)²+3.5674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1717
_refine_ls_wR_factor_obs         0.1472
_reflns_number_observed          2295
_reflns_number_total             3250
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905684jsup1.cif
_cod_data_source_block           g129
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1414P)^2^+3.5674P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1414P)^2^+3.5674P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        790.70(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027697
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 1.0000 0.0000 1.0000 0.0439(2) Uani 1 d S
Cl1 Cl 0.5767(2) 0.1525(2) 0.2164(2) 0.1144(6) Uani 1 d D
Cl2 Cl 0.7439(3) 0.37949(14) 0.1537(2) 0.1060(5) Uani 1 d D
Cl3 Cl 0.3854(2) 0.1975(2) -0.02031(15) 0.1094(6) Uani 1 d D
O1 O 0.7542(3) 0.0487(2) 0.5566(2) 0.0478(5) Uani 1 d .
O2 O 0.8927(3) 0.1104(2) 0.9043(2) 0.0462(5) Uani 1 d .
O3 O 0.9682(4) -0.1213(2) 0.8326(2) 0.0485(5) Uani 1 d .
C1 C 0.7917(4) 0.1155(3) 0.6840(3) 0.0420(7) Uani 1 d .
C2 C 0.8572(4) 0.0564(3) 0.7790(3) 0.0400(6) Uani 1 d .
C3 C 0.8988(4) -0.0722(3) 0.7429(3) 0.0409(6) Uani 1 d .
C4 C 0.8591(5) -0.1384(3) 0.6085(3) 0.0434(7) Uani 1 d .
C5 C 0.8897(5) -0.2648(3) 0.5634(3) 0.0496(7) Uani 1 d .
H5 H 0.9397(5) -0.3090(3) 0.6220(3) 0.064 Uiso 1 calc R
C6 C 0.8461(6) -0.3231(4) 0.4331(4) 0.0582(9) Uani 1 d .
H6 H 0.8663(6) -0.4069(4) 0.4032(4) 0.076 Uiso 1 calc R
C7 C 0.7712(6) -0.2566(4) 0.3451(4) 0.0585(9) Uani 1 d .
H7 H 0.7414(6) -0.2970(4) 0.2568(4) 0.076 Uiso 1 calc R
C8 C 0.7408(5) -0.1327(4) 0.3866(3) 0.0548(8) Uani 1 d .
H8 H 0.6915(5) -0.0888(4) 0.3274(3) 0.071 Uiso 1 calc R
C9 C 0.7851(5) -0.0742(3) 0.5188(3) 0.0447(7) Uani 1 d .
C11 C 0.7592(5) 0.2484(3) 0.7003(4) 0.0465(7) Uani 1 d .
C12 C 0.6998(6) 0.2938(4) 0.5929(4) 0.0564(9) Uani 1 d .
H12 H 0.6781(6) 0.2383(4) 0.5103(4) 0.073 Uiso 1 calc R
C13 C 0.6728(6) 0.4217(5) 0.6084(5) 0.0691(12) Uani 1 d .
H13 H 0.6333(6) 0.4509(5) 0.5360(5) 0.090 Uiso 1 calc R
C14 C 0.7034(7) 0.5049(5) 0.7283(5) 0.0716(12) Uani 1 d .
H14 H 0.6843(7) 0.5901(5) 0.7377(5) 0.093 Uiso 1 calc R
C15 C 0.7628(7) 0.4617(4) 0.8350(5) 0.0722(11) Uani 1 d .
H15 H 0.7839(7) 0.5184(4) 0.9170(5) 0.094 Uiso 1 calc R
C16 C 0.7915(6) 0.3355(4) 0.8224(4) 0.0570(9) Uani 1 d .
H16 H 0.8327(6) 0.3083(4) 0.8959(4) 0.074 Uiso 1 calc R
C17 C 0.6134(6) 0.2157(4) 0.0928(4) 0.0615(9) Uani 1 d D
H17 H 0.6890(6) 0.1640(4) 0.0497(4) 0.080 Uiso 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 0.0181 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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 Cu1 O2 179.999(1) . 2_757
O2 Cu1 O3 94.31(9) . 2_757
O2 Cu1 O3 85.69(9) 2_757 2_757
O2 Cu1 O3 85.69(9) . .
O2 Cu1 O3 94.31(9) 2_757 .
O3 Cu1 O3 180.0 2_757 .
C1 O1 C9 122.2(3) . .
C2 O2 Cu1 110.6(2) . .
C3 O3 Cu1 110.0(2) . .
O1 C1 C2 120.1(3) . .
O1 C1 C11 111.8(3) . .
C2 C1 C11 128.1(3) . .
O2 C2 C1 125.1(3) . .
O2 C2 C3 115.7(3) . .
C1 C2 C3 119.2(3) . .
O3 C3 C4 123.2(3) . .
O3 C3 C2 118.0(3) . .
C4 C3 C2 118.8(3) . .
C9 C4 C5 118.7(3) . .
C9 C4 C3 118.1(3) . .
C5 C4 C3 123.1(3) . .
C6 C5 C4 120.1(4) . .
C5 C6 C7 119.9(4) . .
C6 C7 C8 121.2(3) . .
C9 C8 C7 118.6(4) . .
O1 C9 C4 121.4(3) . .
O1 C9 C8 117.1(3) . .
C4 C9 C8 121.5(3) . .
C12 C11 C16 117.8(3) . .
C12 C11 C1 120.3(3) . .
C16 C11 C1 121.9(3) . .
C11 C12 C13 120.4(4) . .
C14 C13 C12 120.9(4) . .
C13 C14 C15 119.3(4) . .
C14 C15 C16 121.0(5) . .
C15 C16 C11 120.5(4) . .
Cl2 C17 Cl3 111.0(3) . .
Cl2 C17 Cl1 111.1(2) . .
Cl3 C17 Cl1 109.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.900(2) .
Cu1 O2 1.900(2) 2_757
Cu1 O3 1.942(2) 2_757
Cu1 O3 1.942(2) .
Cl1 C17 1.744(5) .
Cl2 C17 1.719(4) .
Cl3 C17 1.741(4) .
O1 C1 1.366(4) .
O1 C9 1.357(4) .
O2 C2 1.321(4) .
O3 C3 1.268(4) .
C1 C2 1.383(4) .
C1 C11 1.456(4) .
C2 C3 1.445(4) .
C3 C4 1.431(4) .
C4 C9 1.391(5) .
C4 C5 1.403(5) .
C5 C6 1.371(5) .
C6 C7 1.396(6) .
C7 C8 1.371(6) .
C8 C9 1.389(5) .
C11 C12 1.394(5) .
C11 C16 1.395(5) .
C12 C13 1.390(6) .
C13 C14 1.361(7) .
C14 C15 1.373(7) .
C15 C16 1.380(5) .
