#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/76/7217651.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_7217651
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 H6 Cu F16 O4, 2(C6 H6)'
_chemical_formula_sum            'C42 H18 Cu F16 O4'
_chemical_formula_weight         954.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.6550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8327(4)
_cell_length_b                   20.6413(10)
_cell_length_c                   10.5150(5)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.25
_cell_volume                     1836.65(15)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20494
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_correction_T_min  0.7611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0270
_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)+(0.0366P)²+1.0110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3866
_reflns_number_total             4186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01243g2.cif
_cod_data_source_block           100308a1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7217651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.0000 0.5000 0.5000 0.01560(7) Uani 1 2 d S
O1 O 0.04454(12) 0.48277(5) 0.33567(9) 0.0189(2) Uani 1 1 d .
O2 O 0.14389(11) 0.43489(5) 0.59368(9) 0.0182(2) Uani 1 1 d .
C1 C 0.20013(17) 0.48034(7) 0.11376(14) 0.0206(3) Uani 1 1 d .
C2 C 0.19561(18) 0.47645(8) -0.01861(15) 0.0231(3) Uani 1 1 d .
C3 C 0.12385(18) 0.42469(7) -0.09597(14) 0.0234(3) Uani 1 1 d .
H3 H 0.1186 0.4224 -0.1874 0.028 Uiso 1 1 calc R
C4 C 0.06031(19) 0.37670(7) -0.03666(14) 0.0243(3) Uani 1 1 d .
C5 C 0.06832(18) 0.37951(7) 0.09657(14) 0.0221(3) Uani 1 1 d .
C6 C 0.13724(16) 0.43186(7) 0.17431(13) 0.0186(3) Uani 1 1 d .
C7 C 0.13453(16) 0.43837(7) 0.31654(13) 0.0175(3) Uani 1 1 d .
C8 C 0.22669(17) 0.39610(7) 0.41120(14) 0.0202(3) Uani 1 1 d .
H8 H 0.2928 0.3658 0.3848 0.024 Uiso 1 1 calc R
C9 C 0.22464(16) 0.39695(7) 0.54347(13) 0.0176(3) Uani 1 1 d .
C10 C 0.32517(16) 0.34916(7) 0.63918(14) 0.0191(3) Uani 1 1 d .
C11 C 0.41716(17) 0.36911(7) 0.76461(14) 0.0210(3) Uani 1 1 d .
C12 C 0.50658(18) 0.32518(8) 0.85506(14) 0.0255(3) Uani 1 1 d .
C13 C 0.50517(18) 0.26008(8) 0.82577(15) 0.0270(3) Uani 1 1 d .
H13 H 0.5649 0.2300 0.8887 0.032 Uiso 1 1 calc R
C14 C 0.41446(18) 0.23991(7) 0.70244(16) 0.0250(3) Uani 1 1 d .
C15 C 0.32709(17) 0.28360(7) 0.61066(14) 0.0221(3) Uani 1 1 d .
C16 C 0.15206(19) 0.67780(8) 0.45517(17) 0.0301(3) Uani 1 1 d .
H16 H 0.0909 0.7102 0.3992 0.036 Uiso 1 1 calc R
C17 C 0.2489(2) 0.63764(9) 0.40763(17) 0.0313(4) Uani 1 1 d .
H17 H 0.2545 0.6426 0.3193 0.038 Uiso 1 1 calc R
C18 C 0.3379(2) 0.59015(8) 0.48913(18) 0.0323(4) Uani 1 1 d .
H18 H 0.4043 0.5625 0.4565 0.039 Uiso 1 1 calc R
C19 C 0.3299(2) 0.58312(8) 0.61806(18) 0.0332(4) Uani 1 1 d .
H19 H 0.3907 0.5506 0.6738 0.040 Uiso 1 1 calc R
C20 C 0.2332(2) 0.62356(9) 0.66579(17) 0.0323(4) Uani 1 1 d .
H20 H 0.2281 0.6188 0.7543 0.039 Uiso 1 1 calc R
C21 C 0.14395(19) 0.67090(8) 0.58439(17) 0.0304(3) Uani 1 1 d .
H21 H 0.0775 0.6985 0.6169 0.037 Uiso 1 1 calc R
F1 F 0.26675(11) 0.53240(4) 0.18525(9) 0.0284(2) Uani 1 1 d .
F2 F 0.25869(12) 0.52478(5) -0.07187(9) 0.0330(2) Uani 1 1 d .
F3 F -0.01383(13) 0.32595(5) -0.10880(9) 0.0330(2) Uani 1 1 d .
F4 F 0.00595(13) 0.33071(4) 0.15050(9) 0.0328(2) Uani 1 1 d .
F5 F 0.42328(11) 0.43186(4) 0.79786(9) 0.0269(2) Uani 1 1 d .
F6 F 0.59494(12) 0.34694(5) 0.97310(9) 0.0379(2) Uani 1 1 d .
F7 F 0.40752(12) 0.17678(5) 0.67011(11) 0.0351(2) Uani 1 1 d .
F8 F 0.23940(11) 0.26042(4) 0.49290(9) 0.0292(2) 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 180.00(5) . 3_566
O1 Cu1 O2 86.78(4) . 3_566
O1 Cu1 O2 93.22(4) 3_566 3_566
O1 Cu1 O2 93.22(4) . .
O1 Cu1 O2 86.78(4) 3_566 .
O2 Cu1 O2 180.00(4) 3_566 .
C7 O1 Cu1 125.39(9) . .
C9 O2 Cu1 125.92(9) . .
F1 C1 C2 119.35(13) . .
F1 C1 C6 119.25(13) . .
C2 C1 C6 121.39(14) . .
F2 C2 C3 120.32(13) . .
F2 C2 C1 118.78(14) . .
C3 C2 C1 120.88(14) . .
C4 C3 C2 117.94(13) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
F3 C4 C3 120.06(13) . .
F3 C4 C5 118.55(14) . .
C3 C4 C5 121.38(14) . .
F4 C5 C4 119.08(13) . .
F4 C5 C6 119.84(13) . .
C4 C5 C6 121.08(14) . .
C1 C6 C5 117.28(13) . .
C1 C6 C7 120.92(13) . .
C5 C6 C7 121.67(13) . .
O1 C7 C8 127.09(13) . .
O1 C7 C6 114.27(12) . .
C8 C7 C6 118.64(12) . .
C9 C8 C7 122.06(13) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
O2 C9 C8 126.19(13) . .
O2 C9 C10 114.83(12) . .
C8 C9 C10 118.98(12) . .
C15 C10 C11 116.84(13) . .
C15 C10 C9 122.46(13) . .
C11 C10 C9 120.66(13) . .
F5 C11 C12 118.78(13) . .
F5 C11 C10 120.03(13) . .
C12 C11 C10 121.17(14) . .
F6 C12 C13 119.97(14) . .
F6 C12 C11 118.84(14) . .
C13 C12 C11 121.19(14) . .
C12 C13 C14 118.05(14) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
F7 C14 C13 120.19(14) . .
F7 C14 C15 118.68(14) . .
C13 C14 C15 121.12(15) . .
F8 C15 C14 117.96(14) . .
F8 C15 C10 120.41(13) . .
C14 C15 C10 121.61(14) . .
C17 C16 C21 120.20(16) . .
C17 C16 H16 119.9 . .
C21 C16 H16 119.9 . .
C16 C17 C18 119.96(16) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 119.96(16) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.03(16) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.06(16) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 119.79(16) . .
C20 C21 H21 120.1 . .
C16 C21 H21 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9123(10) .
Cu1 O1 1.9123(10) 3_566
Cu1 O2 1.9168(9) 3_566
Cu1 O2 1.9168(9) .
O1 C7 1.2664(17) .
O2 C9 1.2714(17) .
C1 F1 1.3463(17) .
C1 C2 1.383(2) .
C1 C6 1.385(2) .
C2 F2 1.3410(18) .
C2 C3 1.382(2) .
C3 C4 1.373(2) .
C3 H3 0.9500 .
C4 F3 1.3480(17) .
C4 C5 1.384(2) .
C5 F4 1.3485(17) .
C5 C6 1.386(2) .
C6 C7 1.5086(18) .
C7 C8 1.3965(19) .
C8 C9 1.3962(19) .
C8 H8 0.9500 .
C9 C10 1.5042(18) .
C10 C15 1.387(2) .
C10 C11 1.398(2) .
C11 F5 1.3386(17) .
C11 C12 1.386(2) .
C12 F6 1.3402(18) .
C12 C13 1.378(2) .
C13 C14 1.379(2) .
C13 H13 0.9500 .
C14 F7 1.3437(18) .
C14 C15 1.383(2) .
C15 F8 1.3462(17) .
C16 C17 1.383(3) .
C16 C21 1.388(2) .
C16 H16 0.9500 .
C17 C18 1.388(2) .
C17 H17 0.9500 .
C18 C19 1.385(3) .
C18 H18 0.9500 .
C19 C20 1.388(3) .
C19 H19 0.9500 .
C20 C21 1.386(2) .
C20 H20 0.9500 .
C21 H21 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
O1 Cu1 O1 C7 159.8(15) 3_566
O2 Cu1 O1 C7 -176.24(11) 3_566
O2 Cu1 O1 C7 3.76(11) .
O1 Cu1 O2 C9 -2.29(11) .
O1 Cu1 O2 C9 177.71(11) 3_566
O2 Cu1 O2 C9 125(14) 3_566
F1 C1 C2 F2 0.3(2) .
C6 C1 C2 F2 -179.85(13) .
F1 C1 C2 C3 -178.00(13) .
C6 C1 C2 C3 1.9(2) .
F2 C2 C3 C4 -179.61(14) .
C1 C2 C3 C4 -1.4(2) .
C2 C3 C4 F3 178.59(13) .
C2 C3 C4 C5 -0.4(2) .
F3 C4 C5 F4 1.9(2) .
C3 C4 C5 F4 -179.12(14) .
F3 C4 C5 C6 -177.28(13) .
C3 C4 C5 C6 1.7(2) .
F1 C1 C6 C5 179.32(13) .
C2 C1 C6 C5 -0.5(2) .
F1 C1 C6 C7 3.4(2) .
C2 C1 C6 C7 -176.49(13) .
F4 C5 C6 C1 179.64(13) .
C4 C5 C6 C1 -1.2(2) .
F4 C5 C6 C7 -4.4(2) .
C4 C5 C6 C7 174.69(13) .
Cu1 O1 C7 C8 -4.5(2) .
Cu1 O1 C7 C6 174.86(9) .
C1 C6 C7 O1 66.78(17) .
C5 C6 C7 O1 -108.99(15) .
C1 C6 C7 C8 -113.83(16) .
C5 C6 C7 C8 70.40(18) .
O1 C7 C8 C9 2.5(2) .
C6 C7 C8 C9 -176.81(13) .
Cu1 O2 C9 C8 1.3(2) .
Cu1 O2 C9 C10 -178.43(9) .
C7 C8 C9 O2 -0.8(2) .
C7 C8 C9 C10 178.98(13) .
O2 C9 C10 C15 131.58(14) .
C8 C9 C10 C15 -48.2(2) .
O2 C9 C10 C11 -45.85(18) .
C8 C9 C10 C11 134.38(14) .
C15 C10 C11 F5 178.70(13) .
C9 C10 C11 F5 -3.7(2) .
C15 C10 C11 C12 0.5(2) .
C9 C10 C11 C12 178.06(13) .
F5 C11 C12 F6 0.6(2) .
C10 C11 C12 F6 178.82(13) .
F5 C11 C12 C13 -179.75(14) .
C10 C11 C12 C13 -1.5(2) .
F6 C12 C13 C14 -179.05(14) .
C11 C12 C13 C14 1.3(2) .
C12 C13 C14 F7 -179.00(14) .
C12 C13 C14 C15 -0.1(2) .
F7 C14 C15 F8 -0.1(2) .
C13 C14 C15 F8 -179.05(13) .
F7 C14 C15 C10 178.01(13) .
C13 C14 C15 C10 -0.9(2) .
C11 C10 C15 F8 178.80(13) .
C9 C10 C15 F8 1.3(2) .
C11 C10 C15 C14 0.7(2) .
C9 C10 C15 C14 -176.83(13) .
C21 C16 C17 C18 0.2(2) .
C16 C17 C18 C19 -0.1(2) .
C17 C18 C19 C20 -0.1(2) .
C18 C19 C20 C21 0.2(2) .
C19 C20 C21 C16 -0.2(2) .
C17 C16 C21 C20 -0.1(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139199035
