#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/72/7017283.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_7017283
loop_
_publ_author_name
'Aakeröy, Christer B'
'Sinha, Abhijeet S.'
'Chopade, Prashant D.'
'Desper, John'
_publ_section_title
;
 Halogen bonding or close packing? Examining the structural landscape in a
 series of Cu(ii)-acac complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12160
_journal_page_last               12168
_journal_paper_doi               10.1039/c1dt10911a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
(C11 H10 I O2)2 Cu
;
_chemical_formula_sum            'C22 H20 Cu I2 O4'
_chemical_formula_weight         665.72
_chemical_name_systematic
;
AS-10 2-(4-iodophenyl)-2,4-pentanedione, copper(II) nitrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.525(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2510(4)
_cell_length_b                   7.7262(4)
_cell_length_c                   17.8085(10)
_cell_measurement_reflns_used    4770
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.69
_cell_measurement_theta_min      2.88
_cell_volume                     1112.38(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13650
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                3699
_reflns_number_total             4394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10911a.txt
_cod_data_source_block           5Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7017283
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
Cu1 Cu 0.5000 0.5000 0.5000 0.01683(8) Uani 1 2 d S
I1 I -0.20855(2) 1.01709(3) 0.805684(9) 0.02953(7) Uani 1 1 d .
C11 C 0.3895(3) 0.9751(3) 0.59128(17) 0.0276(5) Uani 1 1 d .
H11A H 0.4352 1.0397 0.5529 0.041 Uiso 1 1 calc R
H11B H 0.4662 0.9817 0.6409 0.041 Uiso 1 1 calc R
H11C H 0.2828 1.0252 0.5959 0.041 Uiso 1 1 calc R
C12 C 0.3657(3) 0.7890(3) 0.56698(12) 0.0194(4) Uani 1 1 d .
O12 O 0.4640(2) 0.7344(2) 0.52546(9) 0.0226(3) Uani 1 1 d .
C13 C 0.2428(2) 0.6876(3) 0.59098(11) 0.0175(4) Uani 1 1 d .
C14 C 0.2170(3) 0.5136(3) 0.57020(12) 0.0177(4) Uani 1 1 d .
O14 O 0.30390(19) 0.4240(2) 0.53238(9) 0.0196(3) Uani 1 1 d .
C15 C 0.0760(3) 0.4147(4) 0.59343(13) 0.0226(4) Uani 1 1 d .
H15A H 0.0688 0.2988 0.5706 0.034 Uiso 1 1 calc R
H15B H -0.0281 0.4767 0.5753 0.034 Uiso 1 1 calc R
H15C H 0.0961 0.4048 0.6494 0.034 Uiso 1 1 calc R
C21 C 0.1360(2) 0.7688(3) 0.64037(11) 0.0167(4) Uani 1 1 d .
C22 C 0.1742(3) 0.7436(3) 0.71955(11) 0.0172(4) Uani 1 1 d .
H22 H 0.2678 0.6758 0.7416 0.021 Uiso 1 1 calc R
C23 C 0.0766(2) 0.8167(3) 0.76667(11) 0.0175(4) Uani 1 1 d .
H23 H 0.1025 0.7979 0.8205 0.021 Uiso 1 1 calc R
C24 C -0.0582(2) 0.9167(3) 0.73437(12) 0.0185(4) Uani 1 1 d .
C25 C -0.0988(3) 0.9444(4) 0.65604(13) 0.0238(4) Uani 1 1 d .
H25 H -0.1916 1.0134 0.6343 0.029 Uiso 1 1 calc R
C26 C -0.0010(3) 0.8689(4) 0.60977(12) 0.0239(5) Uani 1 1 d .
H26 H -0.0287 0.8863 0.5559 0.029 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'
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'
I I -0.4742 1.8119 '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
O12 Cu1 O12 180.00(9) 3_666 .
O12 Cu1 O14 92.21(7) 3_666 3_666
O12 Cu1 O14 87.79(7) . 3_666
O12 Cu1 O14 87.79(7) 3_666 .
O12 Cu1 O14 92.21(7) . .
O14 Cu1 O14 180.0 3_666 .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O12 C12 C13 124.8(2) . .
O12 C12 C11 114.96(19) . .
C13 C12 C11 120.28(18) . .
C12 O12 Cu1 126.94(15) . .
C14 C13 C12 122.24(18) . .
C14 C13 C21 118.72(18) . .
C12 C13 C21 119.0(2) . .
O14 C14 C13 125.94(19) . .
O14 C14 C15 114.3(2) . .
C13 C14 C15 119.76(18) . .
C14 O14 Cu1 125.99(15) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C26 C21 C22 118.44(17) . .
C26 C21 C13 122.03(18) . .
C22 C21 C13 119.53(18) . .
C23 C22 C21 120.71(19) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C22 119.33(18) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C25 121.22(18) . .
C23 C24 I1 118.67(14) . .
C25 C24 I1 120.04(16) . .
C24 C25 C26 118.7(2) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C21 C26 C25 121.6(2) . .
C21 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O12 1.9048(17) 3_666
Cu1 O12 1.9048(17) .
Cu1 O14 1.9153(15) 3_666
Cu1 O14 1.9153(15) .
I1 C24 2.0935(18) .
C11 C12 1.503(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 O12 1.274(2) .
C12 C13 1.413(3) .
C13 C14 1.399(3) .
C13 C21 1.501(3) .
C14 O14 1.281(2) .
C14 C15 1.517(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C21 C26 1.388(3) .
C21 C22 1.396(3) .
C22 C23 1.393(3) .
C22 H22 0.9500 .
C23 C24 1.382(3) .
C23 H23 0.9500 .
C24 C25 1.384(3) .
C25 C26 1.391(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
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
C13 C12 O12 Cu1 -11.9(3) .
C11 C12 O12 Cu1 167.25(18) .
O14 Cu1 O12 C12 -164.8(2) 3_666
O14 Cu1 O12 C12 15.2(2) .
O12 C12 C13 C14 -0.4(4) .
C11 C12 C13 C14 -179.5(2) .
O12 C12 C13 C21 179.6(2) .
C11 C12 C13 C21 0.5(3) .
C12 C13 C14 O14 4.5(4) .
C21 C13 C14 O14 -175.6(2) .
C12 C13 C14 C15 -176.0(2) .
C21 C13 C14 C15 3.9(3) .
C13 C14 O14 Cu1 4.2(3) .
C15 C14 O14 Cu1 -175.30(14) .
O12 Cu1 O14 C14 168.59(18) 3_666
O12 Cu1 O14 C14 -11.41(18) .
C14 C13 C21 C26 -98.3(3) .
C12 C13 C21 C26 81.6(3) .
C14 C13 C21 C22 81.5(3) .
C12 C13 C21 C22 -98.6(3) .
C26 C21 C22 C23 0.2(3) .
C13 C21 C22 C23 -179.6(2) .
C21 C22 C23 C24 -0.7(3) .
C22 C23 C24 C25 0.6(4) .
C22 C23 C24 I1 177.59(16) .
C23 C24 C25 C26 0.1(4) .
I1 C24 C25 C26 -176.90(19) .
C22 C21 C26 C25 0.5(4) .
C13 C21 C26 C25 -179.7(2) .
C24 C25 C26 C21 -0.6(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139157371
