#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/76/7217652.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_7217652
loop_
_publ_author_name
'Hori, Akiko'
'Nakajima, Kyosuke'
'Akimoto, Yuuki'
'Naganuma, Kohei'
'Yuge, Hidetaka'
_publ_section_title
;
 Guest-adjusted encapsulation and thermal studies of non-porous
 mononuclear Cu(ii) coordination complexes through electrostatic
 interactions induced by fluorine substitution
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8805
_journal_paper_doi               10.1039/C4CE01243G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C44 H22 Cu F16 O6'
_chemical_formula_sum            'C44 H22 Cu F16 O6'
_chemical_formula_weight         1014.17
_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-97
_cell_angle_alpha                106.688(3)
_cell_angle_beta                 104.543(3)
_cell_angle_gamma                92.432(3)
_cell_formula_units_Z            1
_cell_length_a                   7.728(2)
_cell_length_b                   11.089(3)
_cell_length_c                   12.681(4)
_cell_measurement_reflns_used    6793
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.74
_cell_volume                     999.9(5)
_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      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11323
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_correction_T_min  0.8238
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             507
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0269
_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)+(0.0367P)²+0.3692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                4164
_reflns_number_total             4461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01243g2.cif
_cod_data_source_block           110201a1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217645--7217660.cif.

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7217652
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 1.0000 0.0000 0.01626(7) Uani 1 2 d S
O1 O 0.06433(13) 0.84045(9) 0.01978(8) 0.0189(2) Uani 1 1 d .
O2 O 0.19335(13) 1.09698(9) 0.12930(8) 0.01866(19) Uani 1 1 d .
O3 O 0.19597(15) 0.98374(10) -0.14311(9) 0.0279(2) Uani 1 1 d .
C1 C 0.2549(2) 0.61274(14) 0.02199(13) 0.0244(3) Uani 1 1 d .
C2 C 0.2639(2) 0.48666(14) 0.01616(15) 0.0302(3) Uani 1 1 d .
C3 C 0.2141(2) 0.43842(14) 0.09383(15) 0.0342(4) Uani 1 1 d .
H3 H 0.2195 0.3517 0.0895 0.041 Uiso 1 1 calc R
C4 C 0.1562(2) 0.52039(15) 0.17832(14) 0.0338(4) Uani 1 1 d .
C5 C 0.1482(2) 0.64655(14) 0.18586(12) 0.0260(3) Uani 1 1 d .
C6 C 0.19663(18) 0.69532(12) 0.10696(12) 0.0189(3) Uani 1 1 d .
C7 C 0.17617(18) 0.83001(12) 0.10835(11) 0.0171(3) Uani 1 1 d .
C8 C 0.27841(18) 0.92711(13) 0.20283(11) 0.0188(3) Uani 1 1 d .
H8 H 0.3493 0.9061 0.2665 0.023 Uiso 1 1 calc R
C9 C 0.28071(17) 1.05500(13) 0.20756(11) 0.0177(3) Uani 1 1 d .
C10 C 0.39565(18) 1.15437(13) 0.31176(12) 0.0191(3) Uani 1 1 d .
C11 C 0.48921(19) 1.25908(13) 0.30179(13) 0.0225(3) Uani 1 1 d .
C12 C 0.5826(2) 1.35679(14) 0.39707(14) 0.0275(3) Uani 1 1 d .
C13 C 0.5866(2) 1.35533(15) 0.50610(14) 0.0311(3) Uani 1 1 d .
H13 H 0.6499 1.4234 0.5715 0.037 Uiso 1 1 calc R
C14 C 0.4961(2) 1.25213(15) 0.51700(13) 0.0271(3) Uani 1 1 d .
C15 C 0.40414(19) 1.15264(13) 0.42244(12) 0.0221(3) Uani 1 1 d .
C16 C 0.0629(2) 0.78654(14) -0.27579(13) 0.0239(3) Uani 1 1 d .
H16 H 0.0563 0.7577 -0.2131 0.029 Uiso 1 1 calc R
C17 C -0.0037(2) 0.70633(14) -0.38714(13) 0.0267(3) Uani 1 1 d .
H17 H -0.0581 0.6229 -0.4006 0.032 Uiso 1 1 calc R
C18 C 0.0086(2) 0.74713(16) -0.47940(14) 0.0297(3) Uani 1 1 d .
H18 H -0.0378 0.6922 -0.5556 0.036 Uiso 1 1 calc R
C19 C 0.0890(2) 0.86819(16) -0.45889(14) 0.0304(3) Uani 1 1 d .
H19 H 0.0999 0.8956 -0.5216 0.037 Uiso 1 1 calc R
C20 C 0.1542(2) 0.95079(15) -0.34804(14) 0.0279(3) Uani 1 1 d .
H20 H 0.2081 1.0343 -0.3350 0.033 Uiso 1 1 calc R
C21 C 0.1394(2) 0.90951(14) -0.25644(13) 0.0234(3) Uani 1 1 d .
C22 C 0.2887(2) 1.10709(16) -0.11892(16) 0.0371(4) Uani 1 1 d .
H22A H 0.3946 1.0992 -0.1486 0.056 Uiso 1 1 calc R
H22B H 0.3271 1.1486 -0.0359 0.056 Uiso 1 1 calc R
H22C H 0.2079 1.1580 -0.1557 0.056 Uiso 1 1 calc R
F1 F 0.30489(14) 0.65495(9) -0.05628(9) 0.0351(2) Uani 1 1 d .
F2 F 0.32100(15) 0.41075(9) -0.06888(10) 0.0460(3) Uani 1 1 d .
F3 F 0.10307(19) 0.47740(10) 0.25594(9) 0.0563(4) Uani 1 1 d .
F4 F 0.08768(15) 0.72155(9) 0.26912(8) 0.0381(2) Uani 1 1 d .
F5 F 0.49392(12) 1.26541(8) 0.19866(8) 0.02758(19) Uani 1 1 d .
F6 F 0.67072(14) 1.45553(9) 0.38270(9) 0.0381(2) Uani 1 1 d .
F7 F 0.49514(14) 1.24659(10) 0.62170(8) 0.0370(2) Uani 1 1 d .
F8 F 0.31824(12) 1.05558(8) 0.43988(7) 0.02727(19) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 179.999(1) . 2_575
O2 Cu1 O1 93.13(4) . .
O2 Cu1 O1 86.87(4) 2_575 .
O2 Cu1 O1 86.87(4) . 2_575
O2 Cu1 O1 93.13(4) 2_575 2_575
O1 Cu1 O1 180.0 . 2_575
O2 Cu1 O3 92.98(4) . .
O2 Cu1 O3 87.02(4) 2_575 .
O1 Cu1 O3 90.50(4) . .
O1 Cu1 O3 89.50(4) 2_575 .
C7 O1 Cu1 123.96(9) . .
C9 O2 Cu1 124.88(9) . .
C21 O3 C22 117.12(12) . .
C21 O3 Cu1 123.40(9) . .
C22 O3 Cu1 107.72(9) . .
F1 C1 C6 119.78(13) . .
F1 C1 C2 118.89(14) . .
C6 C1 C2 121.33(14) . .
F2 C2 C3 120.09(14) . .
F2 C2 C1 118.58(15) . .
C3 C2 C1 121.33(15) . .
C2 C3 C4 117.40(14) . .
C2 C3 H3 121.3 . .
C4 C3 H3 121.3 . .
F3 C4 C3 119.82(15) . .
F3 C4 C5 118.27(16) . .
C3 C4 C5 121.90(15) . .
F4 C5 C4 119.20(14) . .
F4 C5 C6 119.89(13) . .
C4 C5 C6 120.88(15) . .
C1 C6 C5 117.16(13) . .
C1 C6 C7 120.96(12) . .
C5 C6 C7 121.77(13) . .
O1 C7 C8 127.60(12) . .
O1 C7 C6 114.25(11) . .
C8 C7 C6 118.16(12) . .
C7 C8 C9 122.31(12) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
O2 C9 C8 125.75(12) . .
O2 C9 C10 114.93(12) . .
C8 C9 C10 119.32(12) . .
C15 C10 C11 116.78(13) . .
C15 C10 C9 122.38(13) . .
C11 C10 C9 120.67(12) . .
F5 C11 C12 118.24(13) . .
F5 C11 C10 120.44(13) . .
C12 C11 C10 121.30(14) . .
F6 C12 C11 118.91(14) . .
F6 C12 C13 119.72(14) . .
C11 C12 C13 121.37(14) . .
C14 C13 C12 117.83(14) . .
C14 C13 H13 121.1 . .
C12 C13 H13 121.1 . .
F7 C14 C13 120.08(14) . .
F7 C14 C15 118.44(14) . .
C13 C14 C15 121.47(15) . .
F8 C15 C14 118.03(13) . .
F8 C15 C10 120.73(13) . .
C14 C15 C10 121.21(14) . .
C17 C16 C21 119.64(13) . .
C17 C16 H16 120.2 . .
C21 C16 H16 120.2 . .
C16 C17 C18 120.53(14) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C19 C18 C17 119.24(15) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 121.17(14) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C21 119.12(14) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
O3 C21 C16 115.47(13) . .
O3 C21 C20 124.26(13) . .
C16 C21 C20 120.27(14) . .
O3 C22 H22A 109.5 . .
O3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9231(10) .
Cu1 O2 1.9231(10) 2_575
Cu1 O1 1.9255(10) .
Cu1 O1 1.9255(10) 2_575
Cu1 O3 2.6144(12) .
O1 C7 1.2717(16) .
O2 C9 1.2699(16) .
O3 C21 1.3815(18) .
O3 C22 1.4297(19) .
C1 F1 1.3406(18) .
C1 C6 1.384(2) .
C1 C2 1.384(2) .
C2 F2 1.347(2) .
C2 C3 1.371(3) .
C3 C4 1.375(3) .
C3 H3 0.9500 .
C4 F3 1.3492(19) .
C4 C5 1.380(2) .
C5 F4 1.3425(19) .
C5 C6 1.384(2) .
C6 C7 1.5042(18) .
C7 C8 1.3895(19) .
C8 C9 1.4014(19) .
C8 H8 0.9500 .
C9 C10 1.4968(19) .
C10 C15 1.394(2) .
C10 C11 1.395(2) .
C11 F5 1.3391(17) .
C11 C12 1.378(2) .
C12 F6 1.3453(18) .
C12 C13 1.380(2) .
C13 C14 1.374(2) .
C13 H13 0.9500 .
C14 F7 1.3485(18) .
C14 C15 1.381(2) .
C15 F8 1.3408(17) .
C16 C17 1.387(2) .
C16 C21 1.391(2) .
C16 H16 0.9500 .
C17 C18 1.392(2) .
C17 H17 0.9500 .
C18 C19 1.380(2) .
C18 H18 0.9500 .
C19 C20 1.391(2) .
C19 H19 0.9500 .
C20 C21 1.393(2) .
C20 H20 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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
O2 Cu1 O1 C7 11.98(11) .
O2 Cu1 O1 C7 -168.02(11) 2_575
O1 Cu1 O1 C7 -41(46) 2_575
O3 Cu1 O1 C7 104.99(11) .
O2 Cu1 O2 C9 -135(29) 2_575
O1 Cu1 O2 C9 -16.92(11) .
O1 Cu1 O2 C9 163.08(11) 2_575
O3 Cu1 O2 C9 -107.58(10) .
O2 Cu1 O3 C21 172.48(10) .
O2 Cu1 O3 C21 -7.53(10) 2_575
O1 Cu1 O3 C21 79.31(10) .
O1 Cu1 O3 C21 -100.69(10) 2_575
O2 Cu1 O3 C22 -45.91(11) .
O2 Cu1 O3 C22 134.09(11) 2_575
O1 Cu1 O3 C22 -139.07(11) .
O1 Cu1 O3 C22 40.93(11) 2_575
F1 C1 C2 F2 -0.7(2) .
C6 C1 C2 F2 179.71(13) .
F1 C1 C2 C3 -179.87(14) .
C6 C1 C2 C3 0.5(2) .
F2 C2 C3 C4 -179.68(14) .
C1 C2 C3 C4 -0.5(2) .
C2 C3 C4 F3 179.01(15) .
C2 C3 C4 C5 -0.2(2) .
F3 C4 C5 F4 -0.3(2) .
C3 C4 C5 F4 178.90(14) .
F3 C4 C5 C6 -178.36(14) .
C3 C4 C5 C6 0.8(2) .
F1 C1 C6 C5 -179.47(13) .
C2 C1 C6 C5 0.1(2) .
F1 C1 C6 C7 4.3(2) .
C2 C1 C6 C7 -176.12(13) .
F4 C5 C6 C1 -178.85(13) .
C4 C5 C6 C1 -0.8(2) .
F4 C5 C6 C7 -2.6(2) .
C4 C5 C6 C7 175.44(14) .
Cu1 O1 C7 C8 -3.58(19) .
Cu1 O1 C7 C6 176.70(8) .
C1 C6 C7 O1 60.16(17) .
C5 C6 C7 O1 -115.92(15) .
C1 C6 C7 C8 -119.60(15) .
C5 C6 C7 C8 64.32(18) .
O1 C7 C8 C9 -5.5(2) .
C6 C7 C8 C9 174.22(12) .
Cu1 O2 C9 C8 13.68(19) .
Cu1 O2 C9 C10 -166.97(8) .
C7 C8 C9 O2 -0.1(2) .
C7 C8 C9 C10 -179.38(12) .
O2 C9 C10 C15 136.71(13) .
C8 C9 C10 C15 -43.90(19) .
O2 C9 C10 C11 -38.32(18) .
C8 C9 C10 C11 141.08(14) .
C15 C10 C11 F5 177.23(12) .
C9 C10 C11 F5 -7.5(2) .
C15 C10 C11 C12 -1.1(2) .
C9 C10 C11 C12 174.18(13) .
F5 C11 C12 F6 1.5(2) .
C10 C11 C12 F6 179.93(13) .
F5 C11 C12 C13 -178.70(13) .
C10 C11 C12 C13 -0.3(2) .
F6 C12 C13 C14 -179.42(14) .
C11 C12 C13 C14 0.8(2) .
C12 C13 C14 F7 -179.60(14) .
C12 C13 C14 C15 0.1(2) .
F7 C14 C15 F8 0.1(2) .
C13 C14 C15 F8 -179.63(13) .
F7 C14 C15 C10 178.12(12) .
C13 C14 C15 C10 -1.6(2) .
C11 C10 C15 F8 -179.97(12) .
C9 C10 C15 F8 4.8(2) .
C11 C10 C15 C14 2.1(2) .
C9 C10 C15 C14 -173.16(13) .
C21 C16 C17 C18 1.2(2) .
C16 C17 C18 C19 0.4(2) .
C17 C18 C19 C20 -1.4(2) .
C18 C19 C20 C21 0.7(2) .
C22 O3 C21 C16 174.99(14) .
Cu1 O3 C21 C16 -46.66(16) .
C22 O3 C21 C20 -5.3(2) .
Cu1 O3 C21 C20 133.01(12) .
C17 C16 C21 O3 177.75(13) .
C17 C16 C21 C20 -1.9(2) .
C19 C20 C21 O3 -178.66(14) .
C19 C20 C21 C16 1.0(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139199036
