#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211354.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_7211354
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Vujovic, Srboljub'
'Zampese, Jennifer A.'
'Crochet, Aurélien'
'Batten, Stuart R.'
_publ_section_title
;
 Do perfluoroarene⋯arene and C--H⋯F interactions make a
 difference to the structures of
 4,2′:6′,4′′-terpyridine-based coordination
 polymers?
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10068
_journal_paper_doi               10.1039/c3ce41384e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C35 H26 Cu2 F5 N3 O8'
_chemical_formula_sum            'C35 H26 Cu2 F5 N3 O8'
_chemical_formula_weight         838.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.038(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.5522(13)
_cell_length_b                   16.7313(9)
_cell_length_c                   8.0639(4)
_cell_measurement_reflns_used    7872
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.11
_cell_measurement_theta_min      3.16
_cell_volume                     3425.2(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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18388
_diffrn_reflns_theta_full        67.20
_diffrn_reflns_theta_max         67.20
_diffrn_reflns_theta_min         5.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.7713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+14.3128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                2718
_reflns_number_total             3059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41384e.txt
_cod_data_source_block           sv83
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.284629(14) 1.70257(3) 0.96173(5) 0.04471(12) Uani 1 1 d . . .
N1 N 0.34136(8) 1.62400(15) 0.8939(3) 0.0428(6) Uani 1 1 d . A .
N2 N 0.5000 1.5192(2) 0.7500 0.0347(7) Uani 1 2 d S . .
C1 C 0.33757(11) 1.5453(2) 0.8884(4) 0.0519(8) Uani 1 1 d . . .
H1A H 0.3077 1.5219 0.9113 0.062 Uiso 1 1 calc R A .
C2 C 0.37393(11) 1.49458(19) 0.8516(4) 0.0490(7) Uani 1 1 d . A .
H2A H 0.3687 1.4384 0.8479 0.059 Uiso 1 1 calc R . .
C3 C 0.41845(9) 1.52759(18) 0.8199(3) 0.0384(7) Uani 1 1 d . . .
C4 C 0.42227(10) 1.60976(19) 0.8250(4) 0.0463(7) Uani 1 1 d . A .
H4A H 0.4517 1.6353 0.8034 0.056 Uiso 1 1 calc R . .
C5 C 0.38349(11) 1.65483(19) 0.8615(4) 0.0497(8) Uani 1 1 d . . .
H5A H 0.3871 1.7113 0.8635 0.060 Uiso 1 1 calc R A .
C6 C 0.46075(9) 1.47814(17) 0.7832(3) 0.0359(6) Uani 1 1 d . A .
C7 C 0.45982(10) 1.39562(18) 0.7866(3) 0.0397(7) Uani 1 1 d . . .
H7A H 0.4318 1.3685 0.8138 0.048 Uiso 1 1 calc R A .
C8 C 0.5000 1.3525(3) 0.7500 0.0404(10) Uani 1 2 d S . .
C9 C 0.5000 1.2637(3) 0.7500 0.0453(10) Uani 1 2 d S . .
C10 C 0.45310(11) 1.22088(19) 0.7144(4) 0.0497(8) Uani 1 1 d . A .
H10A H 0.4207 1.2489 0.6912 0.060 Uiso 1 1 calc R . .
C11 C 0.45295(12) 1.1392(2) 0.7123(5) 0.0547(9) Uani 1 1 d . . .
H11A H 0.4204 1.1114 0.6848 0.066 Uiso 1 1 calc R A .
C12 C 0.5000 1.0959(3) 0.7500 0.0528(12) Uani 1 2 d S . .
C13 C 0.5000 1.0068(3) 0.7500 0.0566(13) Uani 1 2 d S . .
C14 C 0.46191(14) 0.9626(2) 0.7986(5) 0.0585(10) Uani 1 1 d . A .
C15 C 0.46159(15) 0.8808(2) 0.7951(5) 0.0674(11) Uani 1 1 d . . .
C16 C 0.5000 0.8388(3) 0.7500 0.0677(16) Uani 1 2 d S . .
F1 F 0.42556(8) 0.99918(13) 0.8544(3) 0.0704(6) Uani 1 1 d . . .
F2 F 0.42387(10) 0.84106(13) 0.8366(3) 0.0817(7) Uani 1 1 d . A .
F3 F 0.5000 0.75910(18) 0.7500 0.0885(12) Uani 1 2 d S . .
O1 O 0.3297(2) 1.7147(4) 1.1754(8) 0.0548(19) Uani 0.357(4) 1 d PDU A 1
O2 O 0.2718(3) 1.7945(5) 1.2709(10) 0.076(3) Uani 0.357(4) 1 d PD . 1
C50 C 0.3132(4) 1.7562(7) 1.2770(13) 0.075(4) Uani 0.357(4) 1 d PDU A 1
C51 C 0.3506(7) 1.7646(13) 1.4915(18) 0.116(7) Uani 0.357(4) 1 d P A 1
H51A H 0.3801 1.7269 1.5149 0.174 Uiso 0.357(4) 1 calc PR A 1
H51B H 0.3287 1.7524 1.5671 0.174 Uiso 0.357(4) 1 calc PR A 1
H51C H 0.3643 1.8192 1.5139 0.174 Uiso 0.357(4) 1 calc PR A 1
O1' O 0.32905(14) 1.7312(3) 1.2064(5) 0.0466(10) Uani 0.643(4) 1 d PDU A 2
O2' O 0.27108(17) 1.8160(3) 1.2540(7) 0.0681(15) Uani 0.643(4) 1 d P . 2
C50' C 0.3157(2) 1.7788(4) 1.3021(7) 0.0494(14) Uani 0.643(4) 1 d PDU A 2
C51' C 0.3540(3) 1.7954(5) 1.4651(9) 0.074(2) Uani 0.643(4) 1 d P A 2
H51D H 0.3697 1.8481 1.4603 0.111 Uiso 0.643(4) 1 calc PR A 2
H51E H 0.3817 1.7546 1.4890 0.111 Uiso 0.643(4) 1 calc PR A 2
H51F H 0.3369 1.7950 1.5575 0.111 Uiso 0.643(4) 1 calc PR A 2
O3 O 0.30085(19) 1.7997(3) 0.8527(7) 0.0460(15) Uani 0.402(4) 1 d P A 1
O4 O 0.2448(2) 1.8800(3) 0.9054(8) 0.0460(15) Uani 0.402(4) 1 d P . 1
C60 C 0.2865(3) 1.8691(6) 0.8538(12) 0.0563(12) Uani 0.402(4) 1 d PU A 1
C61 C 0.2983(3) 1.9337(5) 0.7562(14) 0.068(2) Uani 0.402(4) 1 d PU A 1
H61A H 0.3363 1.9349 0.7710 0.102 Uiso 0.402(4) 1 calc PR A 1
H61B H 0.2876 1.9842 0.7974 0.102 Uiso 0.402(4) 1 calc PR A 1
H61C H 0.2793 1.9265 0.6332 0.102 Uiso 0.402(4) 1 calc PR A 1
O3' O 0.31306(17) 1.8052(3) 0.9022(7) 0.0626(14) Uani 0.598(4) 1 d P A 2
O4' O 0.25086(15) 1.8845(3) 0.9639(6) 0.0512(12) Uani 0.598(4) 1 d P . 2
C60' C 0.2862(2) 1.8702(4) 0.9031(9) 0.0581(12) Uani 0.598(4) 1 d PU A 2
C61' C 0.3115(3) 1.9455(5) 0.8454(11) 0.085(2) Uani 0.598(4) 1 d P A 2
H61D H 0.2911 1.9931 0.8556 0.128 Uiso 0.598(4) 1 calc PR A 2
H61E H 0.3115 1.9391 0.7246 0.128 Uiso 0.598(4) 1 calc PR A 2
H61F H 0.3478 1.9515 0.9198 0.128 Uiso 0.598(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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 O4' 92.1(3) . 7_587
O1 Cu1 O2' 172.1(3) . 7_587
O4' Cu1 O2' 81.1(2) 7_587 7_587
O1 Cu1 O3 99.5(3) . .
O4' Cu1 O3 164.23(18) 7_587 .
O2' Cu1 O3 86.6(2) 7_587 .
O1 Cu1 O3' 86.6(3) . .
O4' Cu1 O3' 169.6(2) 7_587 .
O2' Cu1 O3' 99.5(2) 7_587 .
O3 Cu1 O3' 12.9(2) . .
O1 Cu1 O2 170.6(3) . 7_587
O4' Cu1 O2 90.6(3) 7_587 7_587
O2' Cu1 O2 10.8(3) 7_587 7_587
O3 Cu1 O2 76.4(3) . 7_587
O3' Cu1 O2 89.2(3) . 7_587
O1 Cu1 O1' 8.7(3) . .
O4' Cu1 O1' 94.20(18) 7_587 .
O2' Cu1 O1' 166.92(19) 7_587 .
O3 Cu1 O1' 95.7(2) . .
O3' Cu1 O1' 83.0(2) . .
O2 Cu1 O1' 161.9(3) 7_587 .
O1 Cu1 O4 79.8(3) . 7_587
O4' Cu1 O4 12.8(2) 7_587 7_587
O2' Cu1 O4 93.1(2) 7_587 7_587
O3 Cu1 O4 165.6(2) . 7_587
O3' Cu1 O4 160.4(2) . 7_587
O2 Cu1 O4 102.0(3) 7_587 7_587
O1' Cu1 O4 81.5(2) . 7_587
O1 Cu1 N1 89.6(2) . .
O4' Cu1 N1 93.38(15) 7_587 .
O2' Cu1 N1 94.54(16) 7_587 .
O3 Cu1 N1 97.39(18) . .
O3' Cu1 N1 96.94(16) . .
O2 Cu1 N1 99.2(3) 7_587 .
O1' Cu1 N1 97.91(13) . .
O4 Cu1 N1 97.02(17) 7_587 .
O1 Cu1 Cu1 91.3(2) . 7_587
O4' Cu1 Cu1 86.79(14) 7_587 7_587
O2' Cu1 Cu1 84.60(15) 7_587 7_587
O3 Cu1 Cu1 82.27(17) . 7_587
O3' Cu1 Cu1 82.92(15) . 7_587
O2 Cu1 Cu1 79.9(2) 7_587 7_587
O1' Cu1 Cu1 82.96(12) . 7_587
O4 Cu1 Cu1 83.33(16) 7_587 7_587
N1 Cu1 Cu1 179.10(7) . 7_587
C1 N1 C5 116.2(3) . .
C1 N1 Cu1 123.84(19) . .
C5 N1 Cu1 119.9(2) . .
C6 N2 C6 118.3(3) . 2_656
N1 C1 C2 124.7(3) . .
N1 C1 H1A 117.7 . .
C2 C1 H1A 117.7 . .
C1 C2 C3 118.6(3) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
C4 C3 C2 116.6(3) . .
C4 C3 C6 120.4(2) . .
C2 C3 C6 123.0(3) . .
C5 C4 C3 120.0(3) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
N1 C5 C4 123.8(3) . .
N1 C5 H5A 118.1 . .
C4 C5 H5A 118.1 . .
N2 C6 C7 122.4(3) . .
N2 C6 C3 115.5(3) . .
C7 C6 C3 122.1(2) . .
C6 C7 C8 119.7(3) . .
C6 C7 H7A 120.1 . .
C8 C7 H7A 120.1 . .
C7 C8 C7 117.4(4) . 2_656
C7 C8 C9 121.30(19) . .
C7 C8 C9 121.30(19) 2_656 .
C10 C9 C10 118.1(4) . 2_656
C10 C9 C8 121.0(2) . .
C10 C9 C8 121.0(2) 2_656 .
C11 C10 C9 121.1(3) . .
C11 C10 H10A 119.5 . .
C9 C10 H10A 119.5 . .
C10 C11 C12 121.1(3) . .
C10 C11 H11A 119.5 . .
C12 C11 H11A 119.5 . .
C11 C12 C11 117.6(4) . 2_656
C11 C12 C13 121.2(2) . .
C11 C12 C13 121.2(2) 2_656 .
C14 C13 C14 116.1(5) . 2_656
C14 C13 C12 121.9(2) . .
C14 C13 C12 121.9(2) 2_656 .
F1 C14 C15 117.9(4) . .
F1 C14 C13 120.5(3) . .
C15 C14 C13 121.6(4) . .
F2 C15 C14 119.8(4) . .
F2 C15 C16 119.1(4) . .
C14 C15 C16 121.1(4) . .
F3 C16 C15 120.8(2) . .
F3 C16 C15 120.8(2) . 2_656
C15 C16 C15 118.4(5) . 2_656
C50 O1 Cu1 115.4(6) . .
C50 O2 Cu1 116.6(7) . 7_587
O1 C50 O2 136.7(9) . .
O1 C50 C51 119.5(10) . .
O2 C50 C51 103.7(10) . .
C50' O1' Cu1 124.6(3) . .
C50' O2' Cu1 125.4(4) . 7_587
O1' C50' O2' 122.0(5) . .
O1' C50' C51' 116.4(5) . .
O2' C50' C51' 121.5(6) . .
C50' C51' H51D 109.5 . .
C50' C51' H51E 109.5 . .
H51D C51' H51E 109.5 . .
C50' C51' H51F 109.5 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
C60 O3 Cu1 132.6(6) . .
C60 O4 Cu1 124.4(5) . 7_587
O3 C60 O4 115.5(8) . .
O3 C60 C61 126.7(9) . .
O4 C60 C61 114.5(8) . .
C60' O3' Cu1 118.2(4) . .
C60' O4' Cu1 119.2(5) . 7_587
O4' C60' O3' 131.5(7) . .
O4' C60' C61' 114.6(6) . .
O3' C60' C61' 112.8(6) . .
C60' C61' H61D 109.5 . .
C60' C61' H61E 109.5 . .
H61D C61' H61E 109.5 . .
C60' C61' H61F 109.5 . .
H61D C61' H61F 109.5 . .
H61E C61' H61F 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 1.799(6) .
Cu1 O4' 1.924(5) 7_587
Cu1 O2' 1.950(4) 7_587
Cu1 O3 1.955(6) .
Cu1 O3' 1.991(5) .
Cu1 O2 2.030(7) 7_587
Cu1 O1' 2.037(4) .
Cu1 O4 2.039(6) 7_587
Cu1 N1 2.186(2) .
Cu1 Cu1 2.6358(8) 7_587
N1 C1 1.320(4) .
N1 C5 1.326(4) .
N2 C6 1.339(3) .
N2 C6 1.339(3) 2_656
C1 C2 1.381(4) .
C1 H1A 0.9500 .
C2 C3 1.395(4) .
C2 H2A 0.9500 .
C3 C4 1.378(4) .
C3 C6 1.492(4) .
C4 C5 1.376(4) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.381(4) .
C7 C8 1.390(4) .
C7 H7A 0.9500 .
C8 C7 1.390(4) 2_656
C8 C9 1.486(6) .
C9 C10 1.392(4) .
C9 C10 1.392(4) 2_656
C10 C11 1.366(5) .
C10 H10A 0.9500 .
C11 C12 1.398(4) .
C11 H11A 0.9500 .
C12 C11 1.398(4) 2_656
C12 C13 1.492(7) .
C13 C14 1.399(5) .
C13 C14 1.399(5) 2_656
C14 F1 1.328(4) .
C14 C15 1.369(5) .
C15 F2 1.324(5) .
C15 C16 1.373(5) .
C16 F3 1.333(6) .
C16 C15 1.373(5) 2_656
O1 C50 1.248(11) .
O2 C50 1.260(12) .
O2 Cu1 2.030(7) 7_587
C50 C51 1.729(16) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O1' C50' 1.231(7) .
O2' C50' 1.294(7) .
O2' Cu1 1.950(4) 7_587
C50' C51' 1.434(8) .
C51' H51D 0.9800 .
C51' H51E 0.9800 .
C51' H51F 0.9800 .
O3 C60 1.223(11) .
O4 C60 1.305(10) .
O4 Cu1 2.039(6) 7_587
C60 C61 1.425(13) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
O3' C60' 1.302(8) .
O4' C60' 1.203(8) .
O4' Cu1 1.924(5) 7_587
C60' C61' 1.561(11) .
C61' H61D 0.9800 .
C61' H61E 0.9800 .
C61' H61F 0.9800 .
