#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211355.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_7211355
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         'C70 H57 Cu4 F5 N6 O16'
_chemical_formula_sum            'C70 H57 Cu4 F5 N6 O16'
_chemical_formula_weight         1587.42
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.648(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.366(3)
_cell_length_b                   16.393(2)
_cell_length_c                   8.1433(9)
_cell_measurement_reflns_used    7768
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.79
_cell_measurement_theta_min      3.22
_cell_volume                     3354.0(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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14871
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_min         3.219
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0875P)²+7.1768P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2663
_reflns_number_total             2950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3ce41384e.txt
_cod_data_source_block           sv87
_cod_original_cell_volume        3354.2(7)
_cod_database_code               7211355
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.937
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28523(2) 1.70151(2) 0.96543(4) 0.04103(10) Uani 1 1 d . . . . .
N1 N 0.34199(7) 1.62119(12) 0.9003(2) 0.0364(4) Uani 1 1 d . . . . .
N2 N 0.5000 1.51438(15) 0.7500 0.0298(5) Uani 1 2 d S T P . .
C1 C 0.33610(8) 1.54087(16) 0.8846(3) 0.0448(6) Uani 1 1 d . . . . .
H1A H 0.3051 1.5172 0.9010 0.054 Uiso 1 1 calc R U . . .
C2 C 0.37258(8) 1.48964(15) 0.8459(3) 0.0414(5) Uani 1 1 d . . . . .
H2A H 0.3663 1.4326 0.8347 0.050 Uiso 1 1 calc R U . . .
C3 C 0.41877(7) 1.52294(13) 0.8233(2) 0.0300(4) Uani 1 1 d . . . . .
C4 C 0.42438(8) 1.60641(14) 0.8375(3) 0.0388(5) Uani 1 1 d . . . . .
H4A H 0.4548 1.6321 0.8214 0.047 Uiso 1 1 calc R U . . .
C5 C 0.38547(8) 1.65264(15) 0.8751(3) 0.0408(5) Uani 1 1 d . . . . .
H5A H 0.3901 1.7101 0.8835 0.049 Uiso 1 1 calc R U . . .
C6 C 0.46084(7) 1.47264(14) 0.7855(2) 0.0304(5) Uani 1 1 d . . . . .
C7 C 0.45993(7) 1.38787(13) 0.7894(2) 0.0322(5) Uani 1 1 d . . . . .
H7A H 0.4323 1.3601 0.8187 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5000 1.34413(19) 0.7500 0.0339(7) Uani 1 2 d S T P . .
C9 C 0.5000 1.2535(2) 0.7500 0.0385(7) Uani 1 2 d S T P . .
C10 C 0.45302(9) 1.21001(15) 0.7289(4) 0.0479(6) Uani 1 1 d . . . . .
H10A H 0.4206 1.2386 0.7147 0.057 Uiso 1 1 calc R U . . .
C11 C 0.45309(10) 1.12594(16) 0.7285(4) 0.0535(7) Uani 1 1 d . . . . .
H11A H 0.4207 1.0973 0.7134 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5000 1.0824(2) 0.7500 0.0491(9) Uani 1 2 d S T P . .
C13 C 0.5000 0.9916(2) 0.7500 0.0532(10) Uani 1 2 d S T P D .
C14 C 0.46347(12) 0.94779(19) 0.8061(4) 0.0599(8) Uani 1 1 d . . . . .
H14A H 0.4379 0.9761 0.8455 0.072 Uiso 0.5 1 calc R U P A 2
C15 C 0.46368(14) 0.8639(2) 0.8055(4) 0.0681(9) Uani 1 1 d . . . . .
H15A H 0.4383 0.8346 0.8440 0.082 Uiso 0.5 1 calc R U P B 2
C16 C 0.5000 0.8230(3) 0.7500 0.0672(13) Uani 1 2 d S T P E .
H16A H 0.5000 0.7650 0.7500 0.081 Uiso 0.5 2 calc R U P C 2
F1 F 0.42721(16) 0.9927(2) 0.8635(6) 0.0825(12) Uani 0.5 1 d . . P D 1
F2 F 0.4261(2) 0.8317(3) 0.8492(6) 0.0980(15) Uani 0.5 1 d . . P E 1
F3 F 0.5000 0.7478(4) 0.7500 0.101(2) Uani 0.5 2 d S T P E 1
O1 O 0.32771(6) 1.71994(11) 1.2077(2) 0.0472(4) Uani 1 1 d . . . F 1
O2 O 0.26786(8) 1.80319(15) 1.2628(3) 0.0769(7) Uani 1 1 d . . . F 1
C50 C 0.31128(10) 1.7652(2) 1.3050(3) 0.0583(8) Uani 1 1 d . . . F 1
C51 C 0.34828(16) 1.7786(3) 1.4865(4) 0.0946(13) Uani 1 1 d . . . F 1
H51A H 0.3783 1.7406 1.5090 0.142 Uiso 1 1 calc R U . F 1
H51B H 0.3288 1.7691 1.5698 0.142 Uiso 1 1 calc R U . F 1
H51C H 0.3616 1.8348 1.4978 0.142 Uiso 1 1 calc R U . F 1
O3 O 0.31298(7) 1.80460(12) 0.9011(3) 0.0621(5) Uani 1 1 d . . . G 1
O4 O 0.25219(6) 1.88651(12) 0.9558(3) 0.0570(5) Uani 1 1 d . . . G 1
C60 C 0.29182(10) 1.87336(18) 0.9057(4) 0.0567(7) Uani 1 1 d . . . G 1
C61 C 0.31558(13) 1.9465(2) 0.8422(5) 0.0927(11) Uani 1 1 d . . . G 1
H61A H 0.3137 1.9382 0.7214 0.139 Uiso 1 1 calc R U . G 1
H61B H 0.3528 1.9529 0.9120 0.139 Uiso 1 1 calc R U . G 1
H61C H 0.2956 1.9956 0.8523 0.139 Uiso 1 1 calc R U . G 1
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
O2 Cu1 O4 89.75(10) 7_587 7_587
O2 Cu1 O1 168.29(8) 7_587 .
O4 Cu1 O1 88.57(8) 7_587 .
O2 Cu1 O3 89.88(10) 7_587 .
O4 Cu1 O3 168.41(8) 7_587 .
O1 Cu1 O3 89.45(8) . .
O2 Cu1 N1 95.24(8) 7_587 .
O4 Cu1 N1 94.92(8) 7_587 .
O1 Cu1 N1 96.45(7) . .
O3 Cu1 N1 96.65(8) . .
O2 Cu1 Cu1 83.05(6) 7_587 7_587
O4 Cu1 Cu1 85.23(6) 7_587 7_587
O1 Cu1 Cu1 85.25(5) . 7_587
O3 Cu1 Cu1 83.23(6) . 7_587
N1 Cu1 Cu1 178.29(5) . 7_587
C1 N1 C5 116.8(2) . .
C1 N1 Cu1 123.67(15) . .
C5 N1 Cu1 119.49(16) . .
C6 N2 C6 118.6(3) . 2_656
N1 C1 C2 123.7(2) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C1 C2 C3 119.1(2) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
C4 C3 C2 116.9(2) . .
C4 C3 C6 120.02(19) . .
C2 C3 C6 123.0(2) . .
C3 C4 C5 119.7(2) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
N1 C5 C4 123.7(2) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
N2 C6 C7 122.32(19) . .
N2 C6 C3 115.7(2) . .
C7 C6 C3 122.02(18) . .
C6 C7 C8 119.3(2) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C7 C8 C7 118.0(3) 2_656 .
C7 C8 C9 120.99(14) 2_656 .
C7 C8 C9 120.99(14) . .
C10 C9 C10 118.5(3) . 2_656
C10 C9 C8 120.75(16) . .
C10 C9 C8 120.76(16) 2_656 .
C11 C10 C9 120.7(2) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C12 121.0(2) . .
C10 C11 H11A 119.5 . .
C12 C11 H11A 119.5 . .
C11 C12 C11 118.3(3) 2_656 .
C11 C12 C13 120.86(17) 2_656 .
C11 C12 C13 120.86(17) . .
C14 C13 C14 117.5(4) . 2_656
C14 C13 C12 121.23(19) . .
C14 C13 C12 121.23(19) 2_656 .
C15 C14 C13 120.9(3) . .
C15 C14 F1 122.2(3) . .
C13 C14 F1 116.9(3) . .
C15 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
F2 C15 C16 125.5(4) . .
F2 C15 C14 114.3(4) . .
C16 C15 C14 120.0(3) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
F3 C16 C15 119.7(2) . .
F3 C16 C15 119.7(2) . 2_656
C15 C16 C15 120.6(4) . 2_656
C15 C16 H16A 119.7 . .
C15 C16 H16A 119.7 2_656 .
C50 O1 Cu1 121.45(15) . .
C50 O2 Cu1 124.73(19) . 7_587
O1 C50 O2 125.5(2) . .
O1 C50 C51 117.2(3) . .
O2 C50 C51 117.2(3) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C60 O3 Cu1 123.62(19) . .
C60 O4 Cu1 122.19(19) . 7_587
O4 C60 O3 125.7(3) . .
O4 C60 C61 116.6(3) . .
O3 C60 C61 117.7(3) . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9599(19) 7_587
Cu1 O4 1.962(2) 7_587
Cu1 O1 1.9740(16) .
Cu1 O3 1.974(2) .
Cu1 N1 2.1763(19) .
Cu1 Cu1 2.6326(7) 7_587
N1 C1 1.328(3) .
N1 C5 1.328(3) .
N2 C6 1.341(2) .
N2 C6 1.341(2) 2_656
C1 C2 1.384(3) .
C1 H1A 0.9500 .
C2 C3 1.397(3) .
C2 H2A 0.9500 .
C3 C4 1.377(3) .
C3 C6 1.487(3) .
C4 C5 1.383(3) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.390(3) .
C7 C8 1.393(3) .
C7 H7A 0.9500 .
C8 C7 1.393(3) 2_656
C8 C9 1.486(5) .
C9 C10 1.394(3) .
C9 C10 1.394(3) 2_656
C10 C11 1.378(4) .
C10 H10A 0.9500 .
C11 C12 1.393(3) .
C11 H11A 0.9500 .
C12 C11 1.393(3) 2_656
C12 C13 1.488(5) .
C13 C14 1.385(4) .
C13 C14 1.385(4) 2_656
C14 C15 1.375(4) .
C14 F1 1.395(5) .
C14 H14A 0.9500 .
C15 F2 1.264(6) .
C15 C16 1.354(4) .
C15 H15A 0.9500 .
C16 F3 1.233(7) .
C16 C15 1.354(4) 2_656
C16 H16A 0.9500 .
O1 C50 1.255(3) .
O2 C50 1.256(3) .
O2 Cu1 1.9599(19) 7_587
C50 C51 1.520(4) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O3 C60 1.263(3) .
O4 C60 1.250(3) .
O4 Cu1 1.962(2) 7_587
C60 C61 1.514(5) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
