#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:28:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180507 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/76/7217660.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_7217660
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 H14 Cu F8 O4'
_chemical_formula_sum            'C30 H14 Cu F8 O4'
_chemical_formula_weight         653.96
_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                97.5060(10)
_cell_angle_beta                 100.9420(10)
_cell_angle_gamma                94.5940(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1345(5)
_cell_length_b                   7.3565(5)
_cell_length_c                   12.0946(8)
_cell_measurement_reflns_used    5139
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.81
_cell_volume                     614.31(7)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6953
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0244
_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)+(0.0259P)²+0.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                2613
_reflns_number_total             2747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01243g2.cif
_cod_data_source_block           100924a3
_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               7217660
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 0.0000 1.0000 0.01269(8) Uani 1 2 d S
O1 O 0.49635(15) -0.09795(15) 0.84438(9) 0.0149(2) Uani 1 1 d .
O2 O 0.31720(16) 0.16749(15) 0.95877(9) 0.0166(2) Uani 1 1 d .
C1 C 0.6012(2) -0.1450(2) 0.61749(13) 0.0145(3) Uani 1 1 d .
C2 C 0.6335(2) -0.2227(2) 0.51351(13) 0.0175(3) Uani 1 1 d .
H2 H 0.7598 -0.2181 0.4988 0.021 Uiso 1 1 calc R
C3 C 0.4781(2) -0.3077(2) 0.43089(13) 0.0189(3) Uani 1 1 d .
H3 H 0.4980 -0.3623 0.3590 0.023 Uiso 1 1 calc R
C4 C 0.2940(2) -0.3137(2) 0.45256(13) 0.0188(3) Uani 1 1 d .
H4 H 0.1870 -0.3720 0.3964 0.023 Uiso 1 1 calc R
C5 C 0.2699(2) -0.2327(2) 0.55769(13) 0.0164(3) Uani 1 1 d .
C6 C 0.4196(2) -0.1456(2) 0.64417(12) 0.0134(3) Uani 1 1 d .
C7 C 0.3903(2) -0.0541(2) 0.75709(12) 0.0131(3) Uani 1 1 d .
C8 C 0.2547(2) 0.0735(2) 0.75820(13) 0.0152(3) Uani 1 1 d .
H8 H 0.1782 0.0910 0.6878 0.018 Uiso 1 1 calc R
C9 C 0.2274(2) 0.1756(2) 0.85821(13) 0.0130(3) Uani 1 1 d .
C10 C 0.0815(2) 0.3122(2) 0.85026(12) 0.0131(3) Uani 1 1 d .
C11 C 0.1098(2) 0.4753(2) 0.80652(13) 0.0160(3) Uani 1 1 d .
C12 C -0.0175(2) 0.6074(2) 0.80283(13) 0.0186(3) Uani 1 1 d .
H12 H 0.0091 0.7186 0.7739 0.022 Uiso 1 1 calc R
C13 C -0.1855(2) 0.5733(2) 0.84266(13) 0.0188(3) Uani 1 1 d .
H13 H -0.2760 0.6614 0.8400 0.023 Uiso 1 1 calc R
C14 C -0.2220(2) 0.4113(2) 0.88630(13) 0.0183(3) Uani 1 1 d .
H14 H -0.3374 0.3871 0.9127 0.022 Uiso 1 1 calc R
C15 C -0.0873(2) 0.2864(2) 0.89047(12) 0.0149(3) Uani 1 1 d .
F1 F 0.75304(13) -0.05764(13) 0.69613(8) 0.0199(2) Uani 1 1 d .
F2 F 0.08925(13) -0.24031(15) 0.57825(8) 0.0256(2) Uani 1 1 d .
F3 F 0.27395(14) 0.50656(14) 0.76728(9) 0.0246(2) Uani 1 1 d .
F4 F -0.11927(14) 0.13102(13) 0.93568(8) 0.0210(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
O2 Cu1 O2 179.999(1) 2_657 .
O2 Cu1 O1 86.86(4) 2_657 .
O2 Cu1 O1 93.14(4) . .
O2 Cu1 O1 93.14(4) 2_657 2_657
O2 Cu1 O1 86.86(4) . 2_657
O1 Cu1 O1 179.999(1) . 2_657
C7 O1 Cu1 126.03(10) . .
C9 O2 Cu1 125.84(10) . .
F1 C1 C2 118.23(14) . .
F1 C1 C6 118.24(13) . .
C2 C1 C6 123.49(14) . .
C1 C2 C3 118.79(14) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 120.42(14) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 118.35(15) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
F2 C5 C4 117.87(14) . .
F2 C5 C6 118.11(13) . .
C4 C5 C6 124.02(14) . .
C5 C6 C1 114.92(13) . .
C5 C6 C7 123.32(13) . .
C1 C6 C7 121.73(13) . .
O1 C7 C8 125.69(14) . .
O1 C7 C6 115.80(13) . .
C8 C7 C6 118.49(13) . .
C9 C8 C7 122.73(14) . .
C9 C8 H8 118.6 . .
C7 C8 H8 118.6 . .
O2 C9 C8 126.29(14) . .
O2 C9 C10 114.99(13) . .
C8 C9 C10 118.72(13) . .
C11 C10 C15 115.75(14) . .
C11 C10 C9 122.28(13) . .
C15 C10 C9 121.92(13) . .
F3 C11 C12 118.76(14) . .
F3 C11 C10 117.57(13) . .
C12 C11 C10 123.66(15) . .
C11 C12 C13 118.20(15) . .
C11 C12 H12 120.9 . .
C13 C12 H12 120.9 . .
C14 C13 C12 120.54(14) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 118.68(15) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
F4 C15 C14 119.03(14) . .
F4 C15 C10 117.81(13) . .
C14 C15 C10 123.15(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9075(10) 2_657
Cu1 O2 1.9076(10) .
Cu1 O1 1.9200(10) .
Cu1 O1 1.9200(10) 2_657
O1 C7 1.2714(18) .
O2 C9 1.2737(18) .
C1 F1 1.3524(17) .
C1 C2 1.380(2) .
C1 C6 1.393(2) .
C2 C3 1.387(2) .
C2 H2 0.9500 .
C3 C4 1.386(2) .
C3 H3 0.9500 .
C4 C5 1.379(2) .
C4 H4 0.9500 .
C5 F2 1.3563(17) .
C5 C6 1.392(2) .
C6 C7 1.5009(19) .
C7 C8 1.401(2) .
C8 C9 1.393(2) .
C8 H8 0.9500 .
C9 C10 1.5026(19) .
C10 C11 1.388(2) .
C10 C15 1.390(2) .
C11 F3 1.3589(18) .
C11 C12 1.381(2) .
C12 C13 1.391(2) .
C12 H12 0.9500 .
C13 C14 1.390(2) .
C13 H13 0.9500 .
C14 C15 1.381(2) .
C14 H14 0.9500 .
C15 F4 1.3512(17) .
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 176.86(13) 2_657
O2 Cu1 O1 C7 -3.14(13) .
O1 Cu1 O1 C7 -68(22) 2_657
O2 Cu1 O2 C9 26(5) 2_657
O1 Cu1 O2 C9 5.72(13) .
O1 Cu1 O2 C9 -174.28(13) 2_657
F1 C1 C2 C3 -178.04(13) .
C6 C1 C2 C3 -0.6(2) .
C1 C2 C3 C4 0.2(2) .
C2 C3 C4 C5 0.2(2) .
C3 C4 C5 F2 -179.60(14) .
C3 C4 C5 C6 -0.3(2) .
F2 C5 C6 C1 179.29(13) .
C4 C5 C6 C1 -0.1(2) .
F2 C5 C6 C7 -2.2(2) .
C4 C5 C6 C7 178.42(14) .
F1 C1 C6 C5 177.95(13) .
C2 C1 C6 C5 0.5(2) .
F1 C1 C6 C7 -0.6(2) .
C2 C1 C6 C7 -178.02(14) .
Cu1 O1 C7 C8 -0.5(2) .
Cu1 O1 C7 C6 177.87(9) .
C5 C6 C7 O1 130.41(16) .
C1 C6 C7 O1 -51.2(2) .
C5 C6 C7 C8 -51.1(2) .
C1 C6 C7 C8 127.27(16) .
O1 C7 C8 C9 3.3(3) .
C6 C7 C8 C9 -175.07(14) .
Cu1 O2 C9 C8 -4.9(2) .
Cu1 O2 C9 C10 176.13(10) .
C7 C8 C9 O2 -0.3(3) .
C7 C8 C9 C10 178.59(14) .
O2 C9 C10 C11 108.24(16) .
C8 C9 C10 C11 -70.8(2) .
O2 C9 C10 C15 -69.21(19) .
C8 C9 C10 C15 111.75(17) .
C15 C10 C11 F3 179.42(13) .
C9 C10 C11 F3 1.8(2) .
C15 C10 C11 C12 0.6(2) .
C9 C10 C11 C12 -176.95(14) .
F3 C11 C12 C13 179.64(13) .
C10 C11 C12 C13 -1.6(2) .
C11 C12 C13 C14 0.9(2) .
C12 C13 C14 C15 0.7(2) .
C13 C14 C15 F4 178.18(13) .
C13 C14 C15 C10 -1.8(2) .
C11 C10 C15 F4 -178.86(13) .
C9 C10 C15 F4 -1.2(2) .
C11 C10 C15 C14 1.1(2) .
C9 C10 C15 C14 178.69(14) .
