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#$Date: 2022-11-14 11:36:44 +0200 (Mon, 14 Nov 2022) $
#$Revision: 279254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106080.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_8106080
loop_
_publ_author_name
'Wang, Hui'
'Xiao, Zi-Jing'
_publ_section_title
;
 The crystal structure of bis(2-benzoyl-5-hydroxylphenolato-κ2
 O,O′)copper(II), C26H18CuO6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              149
_journal_page_last               150
_journal_paper_doi               10.1515/ncrs-2017-0239
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C26 H18 Cu O6'
_chemical_formula_sum            'C26 H18 Cu O6'
_chemical_formula_weight         489.94
_chemical_name_systematic
;
 bis(2-benzoyl-5-hydroxylphenolato)copper
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2364(4)
_cell_length_b                   14.2364(4)
_cell_length_c                   20.5410(7)
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5710
_cell_measurement_theta_min      3.3330
_cell_volume                     4163.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015) [1]'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015) [1]'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015) [1]'
_computing_molecular_graphics    'Diamond 3.2 [3]'
_computing_publication_material  'publCIF (Webtrip, 2010)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014/3) [2]'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014/3) [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4426
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         3.302
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0752P)²+6.8937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1548
_reflns_number_total             2054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0239_suppl.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        4163.1(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               8106080
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.0000 0.0439(3) Uani 1 2 d S . P . .
O1 O 0.03142(19) 0.44901(18) -0.08451(11) 0.0473(6) Uani 1 1 d . . . . .
O2 O 0.07890(19) 0.41312(17) 0.04231(10) 0.0446(6) Uani 1 1 d . . . . .
O3 O 0.2021(2) 0.11152(18) 0.08325(12) 0.0519(7) Uani 1 1 d . . . . .
H03A H 0.1886 0.1308 0.1208 0.057(12) Uiso 1 1 d R . . . .
C1 C 0.1074(3) 0.3697(3) -0.16793(15) 0.0437(9) Uani 1 1 d . . . . .
C2 C 0.2011(4) 0.3657(4) -0.1858(2) 0.0786(15) Uani 1 1 d . . . . .
H2A H 0.2478 0.3622 -0.1541 0.094 Uiso 1 1 calc R U . . .
C3 C 0.2250(5) 0.3668(5) -0.2518(3) 0.098(2) Uani 1 1 d . . . . .
H3A H 0.2879 0.3686 -0.2641 0.117 Uiso 1 1 calc R U . . .
C4 C 0.1566(5) 0.3652(4) -0.2981(2) 0.0873(18) Uani 1 1 d . . . . .
H4A H 0.1728 0.3631 -0.3420 0.105 Uiso 1 1 calc R U . . .
C5 C 0.0655(5) 0.3667(4) -0.2805(2) 0.0869(18) Uani 1 1 d . . . . .
H5A H 0.0191 0.3650 -0.3123 0.104 Uiso 1 1 calc R U . . .
C6 C 0.0402(4) 0.3708(4) -0.21479(19) 0.0666(13) Uani 1 1 d . . . . .
H6A H -0.0229 0.3743 -0.2032 0.080 Uiso 1 1 calc R U . . .
C7 C 0.0813(3) 0.3796(3) -0.09734(16) 0.0396(8) Uani 1 1 d . . . . .
C8 C 0.1129(2) 0.3128(2) -0.05008(15) 0.0373(8) Uani 1 1 d . . . . .
C9 C 0.1077(2) 0.3316(2) 0.01821(15) 0.0367(8) Uani 1 1 d . . . . .
C10 C 0.1369(2) 0.2626(3) 0.06196(16) 0.0400(8) Uani 1 1 d . . . . .
H10A H 0.1333 0.2747 0.1064 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1705(2) 0.1777(2) 0.04132(16) 0.0399(8) Uani 1 1 d . . . . .
C12 C 0.1743(3) 0.1564(3) -0.02592(17) 0.0456(9) Uani 1 1 d . . . . .
H12A H 0.1950 0.0979 -0.0402 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1469(3) 0.2232(3) -0.06933(16) 0.0448(9) Uani 1 1 d . . . . .
H13A H 0.1505 0.2096 -0.1135 0.054 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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 180.0 . 9_565
O2 Cu1 O1 88.29(10) . 9_565
O2 Cu1 O1 91.71(10) 9_565 9_565
O2 Cu1 O1 91.71(10) . .
O2 Cu1 O1 88.29(10) 9_565 .
O1 Cu1 O1 180.0 9_565 .
C7 O1 Cu1 128.3(2) . .
C9 O2 Cu1 125.9(2) . .
C11 O3 H03A 106.3 . .
C6 C1 C2 119.5(4) . .
C6 C1 C7 120.6(4) . .
C2 C1 C7 119.8(3) . .
C1 C2 C3 119.4(5) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C4 C3 C2 120.2(5) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C5 C4 C3 120.1(4) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 120.6(5) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C1 C6 C5 120.1(5) . .
C1 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
O1 C7 C8 124.3(3) . .
O1 C7 C1 114.8(3) . .
C8 C7 C1 121.0(3) . .
C13 C8 C9 117.4(3) . .
C13 C8 C7 121.0(3) . .
C9 C8 C7 121.6(3) . .
O2 C9 C10 117.9(3) . .
O2 C9 C8 123.1(3) . .
C10 C9 C8 119.0(3) . .
C11 C10 C9 121.8(3) . .
C11 C10 H10A 119.1 . .
C9 C10 H10A 119.1 . .
O3 C11 C10 122.3(3) . .
O3 C11 C12 117.4(3) . .
C10 C11 C12 120.3(3) . .
C13 C12 C11 118.6(3) . .
C13 C12 H12A 120.7 . .
C11 C12 H12A 120.7 . .
C12 C13 C8 122.9(3) . .
C12 C13 H13A 118.6 . .
C8 C13 H13A 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.883(2) .
Cu1 O2 1.883(2) 9_565
Cu1 O1 1.934(2) 9_565
Cu1 O1 1.934(2) .
O1 C7 1.246(4) .
O2 C9 1.327(4) .
O3 C11 1.353(4) .
O3 H03A 0.8401 .
C1 C6 1.357(6) .
C1 C2 1.385(6) .
C1 C7 1.503(4) .
C2 C3 1.399(6) .
C2 H2A 0.9300 .
C3 C4 1.361(8) .
C3 H3A 0.9300 .
C4 C5 1.347(8) .
C4 H4A 0.9300 .
C5 C6 1.399(6) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.431(5) .
C8 C13 1.420(5) .
C8 C9 1.430(4) .
C9 C10 1.395(5) .
C10 C11 1.368(5) .
C10 H10A 0.9300 .
C11 C12 1.415(5) .
C12 C13 1.361(5) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cu1 O2 C9 158.3(3) 9_565 . . .
O1 Cu1 O2 C9 -21.7(3) . . . .
C6 C1 C2 C3 2.6(8) . . . .
C7 C1 C2 C3 -173.1(5) . . . .
C1 C2 C3 C4 -4.5(10) . . . .
C2 C3 C4 C5 2.9(10) . . . .
C3 C4 C5 C6 0.6(9) . . . .
C2 C1 C6 C5 0.8(7) . . . .
C7 C1 C6 C5 176.5(4) . . . .
C4 C5 C6 C1 -2.5(8) . . . .
Cu1 O1 C7 C8 11.5(5) . . . .
Cu1 O1 C7 C1 -168.5(2) . . . .
C6 C1 C7 O1 -52.6(5) . . . .
C2 C1 C7 O1 123.1(4) . . . .
C6 C1 C7 C8 127.4(4) . . . .
C2 C1 C7 C8 -56.9(6) . . . .
O1 C7 C8 C13 162.6(4) . . . .
C1 C7 C8 C13 -17.4(5) . . . .
O1 C7 C8 C9 -14.6(6) . . . .
C1 C7 C8 C9 165.4(3) . . . .
Cu1 O2 C9 C10 -157.9(3) . . . .
Cu1 O2 C9 C8 24.1(5) . . . .
C13 C8 C9 O2 178.7(3) . . . .
C7 C8 C9 O2 -4.0(5) . . . .
C13 C8 C9 C10 0.7(5) . . . .
C7 C8 C9 C10 178.0(3) . . . .
O2 C9 C10 C11 -177.9(3) . . . .
C8 C9 C10 C11 0.2(5) . . . .
C9 C10 C11 O3 177.6(3) . . . .
C9 C10 C11 C12 -1.8(5) . . . .
O3 C11 C12 C13 -177.1(3) . . . .
C10 C11 C12 C13 2.3(6) . . . .
C11 C12 C13 C8 -1.3(6) . . . .
C9 C8 C13 C12 -0.2(5) . . . .
C7 C8 C13 C12 -177.5(4) . . . .
