#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:28:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180507 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/76/7217647.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_7217647
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 H2 Cu F20 O4, C10 H14'
_chemical_formula_sum            'C40 H16 Cu F20 O4'
_chemical_formula_weight         1004.08
_chemical_name_systematic
;
?
;
_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                82.099(4)
_cell_angle_beta                 76.943(4)
_cell_angle_gamma                88.950(4)
_cell_formula_units_Z            1
_cell_length_a                   7.319(3)
_cell_length_b                   9.625(3)
_cell_length_c                   12.998(5)
_cell_measurement_reflns_used    2613
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.86
_cell_volume                     883.4(6)
_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 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5012
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             497
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0322
_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)+(0.0431P)²+0.4038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                3403
_reflns_number_total             3814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01243g2.cif
_cod_data_source_block           111106b2
_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               7217647
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 1.0000 1.0000 0.0000 0.01273(10) Uani 1 2 d S
O1 O 0.78428(18) 0.88476(13) 0.06782(10) 0.0146(3) Uani 1 1 d .
O2 O 1.02359(18) 1.05922(14) 0.13198(10) 0.0161(3) Uani 1 1 d .
C1 C 0.3980(3) 0.77998(19) 0.14866(14) 0.0147(4) Uani 1 1 d .
C2 C 0.2469(3) 0.6878(2) 0.17502(15) 0.0166(4) Uani 1 1 d .
C3 C 0.2437(3) 0.5729(2) 0.25223(16) 0.0181(4) Uani 1 1 d .
C4 C 0.3893(3) 0.5520(2) 0.30357(15) 0.0177(4) Uani 1 1 d .
C5 C 0.5379(3) 0.6467(2) 0.27771(15) 0.0158(4) Uani 1 1 d .
C6 C 0.5468(2) 0.76217(19) 0.19942(14) 0.0132(4) Uani 1 1 d .
C7 C 0.7119(2) 0.86250(19) 0.16681(14) 0.0130(4) Uani 1 1 d .
C8 C 0.7683(3) 0.9240(2) 0.24651(14) 0.0155(4) Uani 1 1 d .
H8 H 0.7030 0.8997 0.3186 0.019 Uiso 1 1 calc R
C9 C 0.9170(2) 1.01960(19) 0.22316(14) 0.0137(4) Uani 1 1 d .
C10 C 0.9593(3) 1.08657(19) 0.31382(14) 0.0145(4) Uani 1 1 d .
C11 C 1.1252(3) 1.0641(2) 0.34768(14) 0.0154(4) Uani 1 1 d .
C12 C 1.1648(3) 1.1285(2) 0.42918(15) 0.0181(4) Uani 1 1 d .
C13 C 1.0356(3) 1.2188(2) 0.47865(15) 0.0199(4) Uani 1 1 d .
C14 C 0.8689(3) 1.2430(2) 0.44732(15) 0.0198(4) Uani 1 1 d .
C15 C 0.8316(3) 1.1759(2) 0.36680(15) 0.0166(4) Uani 1 1 d .
C16 C 0.2044(3) 0.5798(2) -0.11377(16) 0.0201(4) Uani 1 1 d .
H16A H 0.1096 0.5045 -0.0962 0.030 Uiso 1 1 calc R
H16B H 0.2576 0.5935 -0.1908 0.030 Uiso 1 1 calc R
H16C H 0.1461 0.6669 -0.0922 0.030 Uiso 1 1 calc R
C17 C 0.3581(3) 0.5406(2) -0.05545(14) 0.0151(4) Uani 1 1 d .
C18 C 0.3452(3) 0.4157(2) 0.01453(15) 0.0155(4) Uani 1 1 d .
H18 H 0.2376 0.3573 0.0248 0.019 Uiso 1 1 calc R
C19 C 0.4833(3) 0.37258(19) 0.07015(14) 0.0151(4) Uani 1 1 d .
C20 C 0.4597(3) 0.2361(2) 0.14432(16) 0.0206(4) Uani 1 1 d .
H20A H 0.4308 0.2554 0.2183 0.031 Uiso 1 1 calc R
H20B H 0.5760 0.1828 0.1306 0.031 Uiso 1 1 calc R
H20C H 0.3568 0.1813 0.1323 0.031 Uiso 1 1 calc R
F1 F 0.39483(15) 0.89025(12) 0.07423(9) 0.0193(2) Uani 1 1 d .
F2 F 0.10371(16) 0.70981(12) 0.12622(10) 0.0229(3) Uani 1 1 d .
F3 F 0.09927(17) 0.48172(13) 0.27700(10) 0.0268(3) Uani 1 1 d .
F4 F 0.38693(18) 0.43991(12) 0.37776(10) 0.0254(3) Uani 1 1 d .
F5 F 0.67760(16) 0.62230(12) 0.32879(9) 0.0222(3) Uani 1 1 d .
F6 F 1.25057(16) 0.97315(12) 0.30395(9) 0.0214(3) Uani 1 1 d .
F7 F 1.32284(17) 1.10029(14) 0.46266(9) 0.0264(3) Uani 1 1 d .
F8 F 1.07149(19) 1.28108(14) 0.55779(10) 0.0301(3) Uani 1 1 d .
F9 F 0.74372(19) 1.33045(14) 0.49470(10) 0.0321(3) Uani 1 1 d .
F10 F 0.66726(16) 1.20069(13) 0.33949(9) 0.0232(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 180.00(5) 2_775 .
O1 Cu1 O2 87.16(5) 2_775 .
O1 Cu1 O2 92.84(5) . .
O1 Cu1 O2 92.84(5) 2_775 2_775
O1 Cu1 O2 87.16(5) . 2_775
O2 Cu1 O2 180.000(1) . 2_775
C7 O1 Cu1 126.40(12) . .
C9 O2 Cu1 125.29(12) . .
F1 C1 C2 117.77(16) . .
F1 C1 C6 120.55(16) . .
C2 C1 C6 121.65(17) . .
F2 C2 C1 120.13(17) . .
F2 C2 C3 120.17(16) . .
C1 C2 C3 119.71(17) . .
F3 C3 C4 119.92(18) . .
F3 C3 C2 120.09(17) . .
C4 C3 C2 120.00(17) . .
F4 C4 C3 119.99(17) . .
F4 C4 C5 120.37(18) . .
C3 C4 C5 119.63(18) . .
F5 C5 C4 117.90(17) . .
F5 C5 C6 120.26(16) . .
C4 C5 C6 121.82(17) . .
C1 C6 C5 117.18(16) . .
C1 C6 C7 120.35(16) . .
C5 C6 C7 122.44(16) . .
O1 C7 C8 126.29(17) . .
O1 C7 C6 115.49(15) . .
C8 C7 C6 118.20(16) . .
C9 C8 C7 121.94(17) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
O2 C9 C8 127.09(17) . .
O2 C9 C10 115.06(16) . .
C8 C9 C10 117.85(16) . .
C11 C10 C15 116.78(17) . .
C11 C10 C9 122.55(17) . .
C15 C10 C9 120.66(17) . .
F6 C11 C12 117.77(17) . .
F6 C11 C10 119.99(16) . .
C12 C11 C10 122.20(18) . .
F7 C12 C13 120.02(17) . .
F7 C12 C11 120.64(18) . .
C13 C12 C11 119.30(18) . .
F8 C13 C14 120.01(19) . .
F8 C13 C12 119.96(19) . .
C14 C13 C12 120.03(18) . .
F9 C14 C13 120.27(17) . .
F9 C14 C15 120.20(18) . .
C13 C14 C15 119.53(18) . .
F10 C15 C14 117.81(17) . .
F10 C15 C10 120.05(17) . .
C14 C15 C10 122.14(18) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C19 118.54(17) . 2_665
C18 C17 C16 120.13(17) . .
C19 C17 C16 121.34(17) 2_665 .
C17 C18 C19 123.00(17) . .
C17 C18 H18 118.5 . .
C19 C18 H18 118.5 . .
C18 C19 C17 118.47(17) . 2_665
C18 C19 C20 119.97(17) . .
C17 C19 C20 121.57(17) 2_665 .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 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 1.9148(13) 2_775
Cu1 O1 1.9148(13) .
Cu1 O2 1.9245(14) .
Cu1 O2 1.9245(14) 2_775
O1 C7 1.266(2) .
O2 C9 1.276(2) .
C1 F1 1.338(2) .
C1 C2 1.381(3) .
C1 C6 1.392(3) .
C2 F2 1.342(2) .
C2 C3 1.384(3) .
C3 F3 1.339(2) .
C3 C4 1.378(3) .
C4 F4 1.342(2) .
C4 C5 1.383(3) .
C5 F5 1.340(2) .
C5 C6 1.392(3) .
C6 C7 1.507(2) .
C7 C8 1.402(3) .
C8 C9 1.390(3) .
C8 H8 0.9500 .
C9 C10 1.510(2) .
C10 C11 1.386(3) .
C10 C15 1.389(3) .
C11 F6 1.343(2) .
C11 C12 1.385(3) .
C12 F7 1.336(2) .
C12 C13 1.382(3) .
C13 F8 1.336(2) .
C13 C14 1.377(3) .
C14 F9 1.336(2) .
C14 C15 1.382(3) .
C15 F10 1.338(2) .
C16 C17 1.508(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.395(3) .
C17 C19 1.405(3) 2_665
C18 C19 1.396(3) .
C18 H18 0.9500 .
C19 C17 1.405(3) 2_665
C19 C20 1.506(3) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 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
_geom_torsion_site_symmetry_4
O1 Cu1 O1 C7 167(24) 2_775 .
O2 Cu1 O1 C7 -3.70(15) . .
O2 Cu1 O1 C7 176.30(15) 2_775 .
O1 Cu1 O2 C9 -179.23(15) 2_775 .
O1 Cu1 O2 C9 0.77(15) . .
O2 Cu1 O2 C9 -37(98) 2_775 .
F1 C1 C2 F2 0.3(3) . .
C6 C1 C2 F2 178.47(16) . .
F1 C1 C2 C3 -179.49(16) . .
C6 C1 C2 C3 -1.3(3) . .
F2 C2 C3 F3 1.3(3) . .
C1 C2 C3 F3 -178.89(17) . .
F2 C2 C3 C4 -178.77(17) . .
C1 C2 C3 C4 1.0(3) . .
F3 C3 C4 F4 0.5(3) . .
C2 C3 C4 F4 -179.39(17) . .
F3 C3 C4 C5 -179.92(17) . .
C2 C3 C4 C5 0.2(3) . .
F4 C4 C5 F5 0.1(3) . .
C3 C4 C5 F5 -179.49(17) . .
F4 C4 C5 C6 178.46(17) . .
C3 C4 C5 C6 -1.1(3) . .
F1 C1 C6 C5 178.53(16) . .
C2 C1 C6 C5 0.4(3) . .
F1 C1 C6 C7 -3.5(3) . .
C2 C1 C6 C7 178.39(17) . .
F5 C5 C6 C1 179.16(16) . .
C4 C5 C6 C1 0.8(3) . .
F5 C5 C6 C7 1.2(3) . .
C4 C5 C6 C7 -177.13(17) . .
Cu1 O1 C7 C8 4.0(3) . .
Cu1 O1 C7 C6 -177.51(11) . .
C1 C6 C7 O1 -50.3(2) . .
C5 C6 C7 O1 127.61(19) . .
C1 C6 C7 C8 128.40(19) . .
C5 C6 C7 C8 -53.7(2) . .
O1 C7 C8 C9 -0.3(3) . .
C6 C7 C8 C9 -178.81(17) . .
Cu1 O2 C9 C8 2.2(3) . .
Cu1 O2 C9 C10 -177.25(12) . .
C7 C8 C9 O2 -3.0(3) . .
C7 C8 C9 C10 176.38(17) . .
O2 C9 C10 C11 -65.4(2) . .
C8 C9 C10 C11 115.1(2) . .
O2 C9 C10 C15 114.0(2) . .
C8 C9 C10 C15 -65.5(2) . .
C15 C10 C11 F6 176.43(16) . .
C9 C10 C11 F6 -4.2(3) . .
C15 C10 C11 C12 -1.0(3) . .
C9 C10 C11 C12 178.42(17) . .
F6 C11 C12 F7 -0.1(3) . .
C10 C11 C12 F7 177.38(17) . .
F6 C11 C12 C13 -177.65(16) . .
C10 C11 C12 C13 -0.2(3) . .
F7 C12 C13 F8 2.0(3) . .
C11 C12 C13 F8 179.61(17) . .
F7 C12 C13 C14 -177.09(17) . .
C11 C12 C13 C14 0.5(3) . .
F8 C13 C14 F9 1.0(3) . .
C12 C13 C14 F9 -179.84(17) . .
F8 C13 C14 C15 -178.72(17) . .
C12 C13 C14 C15 0.4(3) . .
F9 C14 C15 F10 -0.6(3) . .
C13 C14 C15 F10 179.17(17) . .
F9 C14 C15 C10 178.58(17) . .
C13 C14 C15 C10 -1.7(3) . .
C11 C10 C15 F10 -178.94(16) . .
C9 C10 C15 F10 1.6(3) . .
C11 C10 C15 C14 1.9(3) . .
C9 C10 C15 C14 -177.50(17) . .
C19 C17 C18 C19 -0.4(3) 2_665 .
C16 C17 C18 C19 179.35(17) . .
C17 C18 C19 C17 0.4(3) . 2_665
C17 C18 C19 C20 -179.93(17) . .
