#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/76/7217657.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_7217657
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         'C30 H10 Cu F12 O4, 2(C7 H8 O)'
_chemical_formula_sum            'C44 H26 Cu F12 O6'
_chemical_formula_weight         942.20
_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                111.308(2)
_cell_angle_beta                 95.096(2)
_cell_angle_gamma                100.130(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1260(15)
_cell_length_b                   11.308(2)
_cell_length_c                   13.124(3)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.94
_cell_volume                     956.3(3)
_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      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10827
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.8536
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             475
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0330
_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)+(0.0397P)²+0.4476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                3929
_reflns_number_total             4257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01243g2.cif
_cod_data_source_block           110413b5
_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_original_cell_volume        956.4(3)
_cod_database_code               7217657
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 0.5000 1.0000 1.0000 0.02038(8) Uani 1 2 d S
O1 O 0.28406(15) 0.88575(11) 0.89105(9) 0.0242(2) Uani 1 1 d .
O2 O 0.43290(15) 0.93000(11) 1.10826(9) 0.0250(2) Uani 1 1 d .
O3 O 0.2019(2) 0.06763(12) 0.63420(10) 0.0369(3) Uani 1 1 d .
C1 C -0.0133(2) 0.68924(15) 0.70831(13) 0.0223(3) Uani 1 1 d .
C2 C -0.1638(2) 0.64494(16) 0.62048(13) 0.0260(3) Uani 1 1 d .
H2 H -0.1482 0.5966 0.5468 0.031 Uiso 1 1 calc R
C3 C -0.3384(2) 0.67460(15) 0.64525(13) 0.0259(3) Uani 1 1 d .
C4 C -0.3684(2) 0.74154(16) 0.75100(14) 0.0279(3) Uani 1 1 d .
H4 H -0.4903 0.7604 0.7657 0.033 Uiso 1 1 calc R
C5 C -0.2120(2) 0.77987(15) 0.83457(13) 0.0247(3) Uani 1 1 d .
C6 C -0.0289(2) 0.75772(14) 0.81792(12) 0.0209(3) Uani 1 1 d .
C7 C 0.1422(2) 0.81508(15) 0.91028(12) 0.0214(3) Uani 1 1 d .
C8 C 0.1338(2) 0.78854(16) 1.00517(13) 0.0252(3) Uani 1 1 d .
H8 H 0.0231 0.7295 1.0075 0.030 Uiso 1 1 calc R
C9 C 0.2818(2) 0.84522(15) 1.09792(12) 0.0218(3) Uani 1 1 d .
C10 C 0.2608(2) 0.80676(15) 1.19488(12) 0.0214(3) Uani 1 1 d .
C11 C 0.2965(2) 0.89758(15) 1.30381(13) 0.0251(3) Uani 1 1 d .
C12 C 0.2711(2) 0.86648(17) 1.39485(14) 0.0287(3) Uani 1 1 d .
H12 H 0.2939 0.9314 1.4679 0.034 Uiso 1 1 calc R
C13 C 0.2107(2) 0.73580(18) 1.37390(14) 0.0292(4) Uani 1 1 d .
C14 C 0.1774(2) 0.63918(16) 1.26992(14) 0.0285(3) Uani 1 1 d .
H14 H 0.1391 0.5499 1.2585 0.034 Uiso 1 1 calc R
C15 C 0.2022(2) 0.67760(15) 1.18279(13) 0.0245(3) Uani 1 1 d .
C16 C 0.2870(3) 0.28105(18) 0.64560(16) 0.0333(4) Uani 1 1 d .
H16 H 0.2782 0.2471 0.5672 0.040 Uiso 1 1 calc R
C17 C 0.3360(3) 0.41400(19) 0.70532(19) 0.0422(5) Uani 1 1 d .
H17 H 0.3610 0.4714 0.6678 0.051 Uiso 1 1 calc R
C18 C 0.3488(3) 0.4641(2) 0.8196(2) 0.0481(5) Uani 1 1 d .
H18 H 0.3810 0.5556 0.8604 0.058 Uiso 1 1 calc R
C19 C 0.3146(3) 0.3805(2) 0.87360(17) 0.0423(5) Uani 1 1 d .
H19 H 0.3248 0.4152 0.9521 0.051 Uiso 1 1 calc R
C20 C 0.2652(2) 0.24588(18) 0.81537(14) 0.0325(4) Uani 1 1 d .
H20 H 0.2421 0.1889 0.8534 0.039 Uiso 1 1 calc R
C21 C 0.2505(2) 0.19676(16) 0.70056(14) 0.0271(3) Uani 1 1 d .
C22 C 0.1531(3) -0.02275(18) 0.68574(17) 0.0405(4) Uani 1 1 d .
H22A H 0.2661 -0.0173 0.7369 0.061 Uiso 1 1 calc R
H22B H 0.1125 -0.1113 0.6288 0.061 Uiso 1 1 calc R
H22C H 0.0472 -0.0016 0.7269 0.061 Uiso 1 1 calc R
F1 F 0.16998(16) 0.58350(9) 1.08038(8) 0.0360(2) Uani 1 1 d .
F2 F 0.15918(14) 0.66215(10) 0.68609(8) 0.0334(2) Uani 1 1 d .
F3 F 0.18231(17) 0.70089(11) 1.46048(9) 0.0426(3) Uani 1 1 d .
F4 F 0.35141(17) 1.02511(9) 1.32240(8) 0.0377(3) Uani 1 1 d .
F5 F -0.48738(15) 0.63696(11) 0.56122(9) 0.0385(3) Uani 1 1 d .
F6 F -0.23761(15) 0.84719(11) 0.93942(8) 0.0379(3) 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
O1 Cu1 O1 180.0 . 2_677
O1 Cu1 O2 86.77(5) . 2_677
O1 Cu1 O2 93.23(5) 2_677 2_677
O1 Cu1 O2 93.23(5) . .
O1 Cu1 O2 86.77(5) 2_677 .
O2 Cu1 O2 179.999(1) 2_677 .
C7 O1 Cu1 124.73(10) . .
C9 O2 Cu1 126.14(10) . .
C21 O3 C22 117.59(14) . .
F2 C1 C2 117.58(14) . .
F2 C1 C6 118.14(13) . .
C2 C1 C6 124.27(14) . .
C1 C2 C3 116.47(15) . .
C1 C2 H2 121.8 . .
C3 C2 H2 121.8 . .
F5 C3 C4 118.08(14) . .
F5 C3 C2 118.33(15) . .
C4 C3 C2 123.59(15) . .
C3 C4 C5 116.41(15) . .
C3 C4 H4 121.8 . .
C5 C4 H4 121.8 . .
F6 C5 C4 117.47(14) . .
F6 C5 C6 118.10(14) . .
C4 C5 C6 124.39(15) . .
C1 C6 C5 114.83(14) . .
C1 C6 C7 122.81(13) . .
C5 C6 C7 122.10(14) . .
O1 C7 C8 126.57(14) . .
O1 C7 C6 114.07(13) . .
C8 C7 C6 119.35(13) . .
C7 C8 C9 122.80(14) . .
C7 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
O2 C9 C8 125.32(14) . .
O2 C9 C10 116.19(13) . .
C8 C9 C10 118.47(13) . .
C15 C10 C11 114.94(14) . .
C15 C10 C9 122.51(14) . .
C11 C10 C9 122.54(14) . .
F4 C11 C12 117.11(14) . .
F4 C11 C10 118.57(14) . .
C12 C11 C10 124.25(15) . .
C13 C12 C11 116.27(15) . .
C13 C12 H12 121.9 . .
C11 C12 H12 121.9 . .
F3 C13 C14 118.07(16) . .
F3 C13 C12 118.31(15) . .
C14 C13 C12 123.62(15) . .
C13 C14 C15 116.90(15) . .
C13 C14 H14 121.5 . .
C15 C14 H14 121.5 . .
F1 C15 C14 117.38(14) . .
F1 C15 C10 118.65(14) . .
C14 C15 C10 123.97(15) . .
C17 C16 C21 119.86(18) . .
C17 C16 H16 120.1 . .
C21 C16 H16 120.1 . .
C16 C17 C18 120.35(19) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C19 C18 C17 119.60(18) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 121.25(19) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C21 C20 C19 118.65(18) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
O3 C21 C20 124.38(16) . .
O3 C21 C16 115.33(15) . .
C20 C21 C16 120.29(16) . .
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 O1 1.9102(11) .
Cu1 O1 1.9102(11) 2_677
Cu1 O2 1.9180(11) 2_677
Cu1 O2 1.9180(11) .
O1 C7 1.2775(18) .
O2 C9 1.2700(19) .
O3 C21 1.362(2) .
O3 C22 1.429(2) .
C1 F2 1.3495(17) .
C1 C2 1.379(2) .
C1 C6 1.389(2) .
C2 C3 1.380(2) .
C2 H2 0.9500 .
C3 F5 1.3477(18) .
C3 C4 1.375(2) .
C4 C5 1.378(2) .
C4 H4 0.9500 .
C5 F6 1.3559(18) .
C5 C6 1.392(2) .
C6 C7 1.505(2) .
C7 C8 1.387(2) .
C8 C9 1.405(2) .
C8 H8 0.9500 .
C9 C10 1.498(2) .
C10 C15 1.392(2) .
C10 C11 1.393(2) .
C11 F4 1.3495(19) .
C11 C12 1.380(2) .
C12 C13 1.380(2) .
C12 H12 0.9500 .
C13 F3 1.3515(18) .
C13 C14 1.371(2) .
C14 C15 1.377(2) .
C14 H14 0.9500 .
C15 F1 1.3459(18) .
C16 C17 1.381(3) .
C16 C21 1.394(2) .
C16 H16 0.9500 .
C17 C18 1.385(3) .
C17 H17 0.9500 .
C18 C19 1.375(3) .
C18 H18 0.9500 .
C19 C20 1.394(3) .
C19 H19 0.9500 .
C20 C21 1.390(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
O1 Cu1 O1 C7 -101(9) 2_677
O2 Cu1 O1 C7 -168.35(13) 2_677
O2 Cu1 O1 C7 11.65(13) .
O1 Cu1 O2 C9 -5.00(13) .
O1 Cu1 O2 C9 174.99(13) 2_677
O2 Cu1 O2 C9 117(9) 2_677
F2 C1 C2 C3 -179.60(13) .
C6 C1 C2 C3 1.5(2) .
C1 C2 C3 F5 177.76(14) .
C1 C2 C3 C4 -1.7(2) .
F5 C3 C4 C5 -179.19(14) .
C2 C3 C4 C5 0.2(2) .
C3 C4 C5 F6 179.34(14) .
C3 C4 C5 C6 1.5(2) .
F2 C1 C6 C5 -178.85(13) .
C2 C1 C6 C5 0.0(2) .
F2 C1 C6 C7 6.8(2) .
C2 C1 C6 C7 -174.32(14) .
F6 C5 C6 C1 -179.42(13) .
C4 C5 C6 C1 -1.6(2) .
F6 C5 C6 C7 -5.1(2) .
C4 C5 C6 C7 172.75(15) .
Cu1 O1 C7 C8 -13.0(2) .
Cu1 O1 C7 C6 166.83(10) .
C1 C6 C7 O1 51.4(2) .
C5 C6 C7 O1 -122.48(16) .
C1 C6 C7 C8 -128.71(16) .
C5 C6 C7 C8 57.4(2) .
O1 C7 C8 C9 4.2(3) .
C6 C7 C8 C9 -175.60(14) .
Cu1 O2 C9 C8 -1.1(2) .
Cu1 O2 C9 C10 -179.46(10) .
C7 C8 C9 O2 3.5(3) .
C7 C8 C9 C10 -178.18(15) .
O2 C9 C10 C15 -135.72(16) .
C8 C9 C10 C15 45.8(2) .
O2 C9 C10 C11 45.0(2) .
C8 C9 C10 C11 -133.45(16) .
C15 C10 C11 F4 -179.10(14) .
C9 C10 C11 F4 0.2(2) .
C15 C10 C11 C12 -2.1(2) .
C9 C10 C11 C12 177.20(15) .
F4 C11 C12 C13 178.58(15) .
C10 C11 C12 C13 1.6(3) .
C11 C12 C13 F3 -179.43(15) .
C11 C12 C13 C14 0.4(3) .
F3 C13 C14 C15 178.22(14) .
C12 C13 C14 C15 -1.6(3) .
C13 C14 C15 F1 179.96(15) .
C13 C14 C15 C10 1.0(2) .
C11 C10 C15 F1 -178.17(14) .
C9 C10 C15 F1 2.5(2) .
C11 C10 C15 C14 0.8(2) .
C9 C10 C15 C14 -178.54(15) .
C21 C16 C17 C18 -0.1(3) .
C16 C17 C18 C19 0.7(3) .
C17 C18 C19 C20 -0.6(3) .
C18 C19 C20 C21 -0.1(3) .
C22 O3 C21 C20 3.4(3) .
C22 O3 C21 C16 -176.78(16) .
C19 C20 C21 O3 -179.43(16) .
C19 C20 C21 C16 0.8(3) .
C17 C16 C21 O3 179.52(16) .
C17 C16 C21 C20 -0.7(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139199041
