#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/44/4344415.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_4344415
loop_
_publ_author_name
'Wang, Hai-Ying'
'Wu, Yue'
'Leong, Chanel F.'
'D'Alessandro, Deanna M'
'Zuo, Jing-Lin'
_publ_section_title
;
 Crystal Structures, Magnetic Properties, and Electrochemical Properties
 of Coordination Polymers Based on the Tetra(4-pyridyl)-tetrathiafulvalene
 Ligand.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10766
_journal_page_last               10775
_journal_paper_doi               10.1021/acs.inorgchem.5b01803
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C38 H22 Cl4 Cu F12 N4 O4 S4'
_chemical_formula_weight         1160.18
_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                81.018(9)
_cell_angle_beta                 79.496(8)
_cell_angle_gamma                73.902(8)
_cell_formula_units_Z            1
_cell_length_a                   7.532(4)
_cell_length_b                   11.604(6)
_cell_length_c                   14.208(7)
_cell_measurement_reflns_used    1830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.756
_cell_measurement_theta_min      2.22
_cell_volume                     1165.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6793
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             579
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4297
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1224P)²+1.5118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2156
_reflns_number_gt                3130
_reflns_number_total             4297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01803_si_002.cif
_cod_data_source_block           1
_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/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4344415--4344421.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4344415
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5779(12) 0.3353(8) 0.4785(7) 0.098(2) Uani 1 1 d . . .
H1 H 0.6178 0.3449 0.5344 0.118 Uiso 1 1 calc R . .
C2 C 0.4799(10) 0.2511(6) 0.4840(5) 0.0772(18) Uani 1 1 d . . .
H2 H 0.4527 0.2062 0.5425 0.093 Uiso 1 1 calc R . .
C3 C 0.4212(7) 0.2333(5) 0.4022(4) 0.0525(12) Uani 1 1 d . . .
C4 C 0.4605(9) 0.3047(6) 0.3185(5) 0.0703(16) Uani 1 1 d . . .
H4 H 0.4206 0.2974 0.2620 0.084 Uiso 1 1 calc R . .
C5 C 0.5610(11) 0.3881(7) 0.3200(7) 0.092(2) Uani 1 1 d . . .
H5 H 0.5886 0.4353 0.2629 0.110 Uiso 1 1 calc R . .
C6 C 0.3152(7) 0.1419(5) 0.4060(3) 0.0497(12) Uani 1 1 d . . .
C7 C 0.0643(7) 0.0243(5) 0.4717(4) 0.0537(13) Uani 1 1 d . . .
C8 C 0.3503(7) 0.0559(5) 0.3473(3) 0.0484(12) Uani 1 1 d . . .
C9 C 0.5067(6) 0.0324(5) 0.2676(3) 0.0469(11) Uani 1 1 d . . .
C10 C 0.6849(7) 0.0313(5) 0.2787(4) 0.0541(13) Uani 1 1 d . . .
H10 H 0.7099 0.0415 0.3382 0.065 Uiso 1 1 calc R . .
C11 C 0.8264(7) 0.0150(5) 0.2016(3) 0.0504(12) Uani 1 1 d . . .
H11 H 0.9460 0.0143 0.2107 0.060 Uiso 1 1 calc R . .
C12 C 0.6304(7) -0.0053(6) 0.1061(4) 0.0625(16) Uani 1 1 d . . .
H12 H 0.6112 -0.0204 0.0468 0.075 Uiso 1 1 calc R . .
C13 C 0.4807(7) 0.0101(6) 0.1794(4) 0.0619(15) Uani 1 1 d . . .
H13 H 0.3644 0.0055 0.1693 0.074 Uiso 1 1 calc R . .
C14 C 0.6085(16) 0.3182(10) -0.1112(9) 0.118(3) Uani 1 1 d . . .
C15 C 0.7713(9) 0.2440(6) -0.0566(5) 0.0716(17) Uani 1 1 d . . .
C18 C 1.0126(10) -0.2446(6) -0.0525(4) 0.0685(16) Uani 1 1 d . . .
C19 C 1.1621(11) -0.2998(6) -0.0014(6) 0.0826(19) Uani 1 1 d . . .
H19 H 1.2203 -0.3807 -0.0076 0.099 Uiso 1 1 calc R . .
C20 C 0.9594(16) -0.3179(9) -0.1160(7) 0.107(3) Uani 1 1 d . . .
C21 C 0.091(2) 0.4246(14) 0.6620(15) 0.112(6) Uiso 0.50 1 d PD A 1
H21A H 0.0687 0.4961 0.6943 0.134 Uiso 0.50 1 calc PR A 1
H21B H 0.1757 0.4310 0.6024 0.134 Uiso 0.50 1 calc PR A 1
C22 C 0.019(3) 0.4622(16) 0.6865(14) 0.140(9) Uiso 0.50 1 d PD B 2
H22A H -0.0849 0.4854 0.7371 0.167 Uiso 0.50 1 calc PR B 2
H22B H 0.0768 0.5290 0.6688 0.167 Uiso 0.50 1 calc PR B 2
Cl1 Cl 0.1715(14) 0.2951(10) 0.7349(7) 0.165(4) Uiso 0.50 1 d PD A 1
Cl2 Cl -0.1129(19) 0.3996(14) 0.6435(12) 0.292(7) Uiso 0.50 1 d PD A 1
Cl1' Cl -0.0690(11) 0.4443(8) 0.5890(6) 0.163(3) Uiso 0.50 1 d PD B 2
Cl2' Cl 0.1806(19) 0.3394(12) 0.7341(10) 0.222(6) Uiso 0.50 1 d PD B 2
Cu1 Cu 1.0000 0.0000 0.0000 0.0440(3) Uani 1 2 d SU . .
F1 F 0.6351(12) 0.2994(8) -0.2002(6) 0.184(3) Uani 1 1 d . . .
F2 F 1.0562(14) -0.4285(6) -0.1157(6) 0.195(4) Uani 1 1 d . . .
F3 F 0.9840(12) -0.2754(6) -0.2049(5) 0.164(3) Uani 1 1 d . . .
F4 F 0.7912(12) -0.3180(10) -0.0988(7) 0.249(6) Uani 1 1 d . . .
F5 F 0.5697(18) 0.4292(7) -0.1049(9) 0.289(7) Uani 1 1 d . . .
F6 F 0.4611(11) 0.2824(11) -0.0798(8) 0.245(6) Uani 1 1 d . . .
N1 N 0.6201(10) 0.4043(6) 0.3986(6) 0.102(2) Uani 1 1 d . . .
N2 N 0.7994(5) 0.0002(4) 0.1150(3) 0.0476(10) Uani 1 1 d . . .
O1 O 0.9180(6) -0.1378(4) -0.0543(3) 0.0647(10) Uani 1 1 d U . .
O2 O 0.8165(5) 0.1373(4) -0.0732(3) 0.0656(10) Uani 1 1 d U . .
S1 S 0.19384(18) -0.03612(14) 0.36624(9) 0.0570(4) Uani 1 1 d . . .
S2 S 0.1220(2) 0.15094(15) 0.49614(11) 0.0635(4) 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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
N1 C1 C2 124.1(8) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C1 C2 C3 119.4(7) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 117.7(5) . .
C4 C3 C6 121.6(5) . .
C2 C3 C6 120.6(5) . .
C3 C4 C5 118.6(7) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 123.7(7) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C8 C6 C3 127.1(4) . .
C8 C6 S2 117.5(4) . .
C3 C6 S2 115.4(4) . .
C7 C7 S2 123.3(6) 2_556 .
C7 C7 S1 122.6(6) 2_556 .
S2 C7 S1 114.1(3) . .
C6 C8 C9 126.0(4) . .
C6 C8 S1 116.9(4) . .
C9 C8 S1 117.1(4) . .
C10 C9 C13 117.2(4) . .
C10 C9 C8 121.3(4) . .
C13 C9 C8 121.5(4) . .
C9 C10 C11 120.0(5) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
N2 C11 C10 122.8(4) . .
N2 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
N2 C12 C13 123.9(5) . .
N2 C12 H12 118.0 . .
C13 C12 H12 118.0 . .
C9 C13 C12 118.8(5) . .
C9 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
F5 C14 F6 108.0(12) . .
F5 C14 F1 110.0(11) . .
F6 C14 F1 101.0(12) . .
F5 C14 C15 113.3(11) . .
F6 C14 C15 110.8(9) . .
F1 C14 C15 113.0(9) . .
O2 C15 C19 130.3(6) . 2_755
O2 C15 C14 110.6(7) . .
C19 C15 C14 119.0(7) 2_755 .
O1 C18 C19 127.4(6) . .
O1 C18 C20 114.2(7) . .
C19 C18 C20 118.4(7) . .
C15 C19 C18 124.9(6) 2_755 .
C15 C19 H19 117.5 2_755 .
C18 C19 H19 117.5 . .
F4 C20 F3 104.5(11) . .
F4 C20 F2 107.7(9) . .
F3 C20 F2 103.5(9) . .
F4 C20 C18 113.4(8) . .
F3 C20 C18 111.5(7) . .
F2 C20 C18 115.2(10) . .
Cl2 C21 Cl1 99.5(8) . .
Cl2 C21 H21A 111.9 . .
Cl1 C21 H21A 111.9 . .
Cl2 C21 H21B 111.9 . .
Cl1 C21 H21B 111.9 . .
H21A C21 H21B 109.6 . .
Cl1' C22 Cl2' 117.4(10) . .
Cl1' C22 H22A 108.0 . .
Cl2' C22 H22A 108.0 . .
Cl1' C22 H22B 108.0 . .
Cl2' C22 H22B 108.0 . .
H22A C22 H22B 107.2 . .
N2 Cu1 N2 180.0(3) . 2_755
N2 Cu1 O2 90.08(16) . 2_755
N2 Cu1 O2 89.92(16) 2_755 2_755
N2 Cu1 O2 89.92(16) . .
N2 Cu1 O2 90.08(16) 2_755 .
O2 Cu1 O2 180.0(3) 2_755 .
N2 Cu1 O1 90.57(16) . .
N2 Cu1 O1 89.43(16) 2_755 .
O2 Cu1 O1 87.78(17) 2_755 .
O2 Cu1 O1 92.22(17) . .
N2 Cu1 O1 89.43(16) . 2_755
N2 Cu1 O1 90.57(16) 2_755 2_755
O2 Cu1 O1 92.22(17) 2_755 2_755
O2 Cu1 O1 87.78(17) . 2_755
O1 Cu1 O1 180.0(2) . 2_755
C1 N1 C5 116.3(7) . .
C12 N2 C11 117.0(4) . .
C12 N2 Cu1 121.2(3) . .
C11 N2 Cu1 121.5(3) . .
C18 O1 Cu1 122.9(4) . .
C15 O2 Cu1 124.0(4) . .
C8 S1 C7 95.1(2) . .
C7 S2 C6 95.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.325(11) .
C1 C2 1.364(9) .
C1 H1 0.9300 .
C2 C3 1.379(9) .
C2 H2 0.9300 .
C3 C4 1.375(8) .
C3 C6 1.484(7) .
C4 C5 1.388(10) .
C4 H4 0.9300 .
C5 N1 1.332(11) .
C5 H5 0.9300 .
C6 C8 1.338(7) .
C6 S2 1.745(5) .
C7 C7 1.334(10) 2_556
C7 S2 1.743(6) .
C7 S1 1.762(5) .
C8 C9 1.475(6) .
C8 S1 1.759(5) .
C9 C10 1.376(7) .
C9 C13 1.377(7) .
C10 C11 1.378(6) .
C10 H10 0.9300 .
C11 N2 1.327(6) .
C11 H11 0.9300 .
C12 N2 1.322(6) .
C12 C13 1.381(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 F5 1.253(13) .
C14 F6 1.273(13) .
C14 F1 1.288(12) .
C14 C15 1.549(12) .
C15 O2 1.238(8) .
C15 C19 1.358(10) 2_755
C18 O1 1.245(8) .
C18 C19 1.400(10) .
C18 C20 1.503(11) .
C19 C15 1.358(10) 2_755
C19 H19 0.9300 .
C20 F4 1.246(11) .
C20 F3 1.282(10) .
C20 F2 1.288(11) .
C21 Cl2 1.712(10) .
C21 Cl1 1.714(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 Cl1' 1.703(10) .
C22 Cl2' 1.734(10) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
Cu1 N2 2.013(4) .
Cu1 N2 2.013(4) 2_755
Cu1 O2 2.078(4) 2_755
Cu1 O2 2.078(4) .
Cu1 O1 2.155(4) .
Cu1 O1 2.155(4) 2_755
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
N1 C1 C2 C3 1.0(13) . .
C1 C2 C3 C4 -1.9(10) . .
C1 C2 C3 C6 179.6(6) . .
C2 C3 C4 C5 1.8(9) . .
C6 C3 C4 C5 -179.7(6) . .
C3 C4 C5 N1 -0.9(12) . .
C4 C3 C6 C8 51.4(8) . .
C2 C3 C6 C8 -130.2(6) . .
C4 C3 C6 S2 -127.4(5) . .
C2 C3 C6 S2 51.0(7) . .
C3 C6 C8 C9 1.8(9) . .
S2 C6 C8 C9 -179.4(4) . .
C3 C6 C8 S1 -177.4(4) . .
S2 C6 C8 S1 1.4(6) . .
C6 C8 C9 C10 44.1(8) . .
S1 C8 C9 C10 -136.7(5) . .
C6 C8 C9 C13 -136.3(6) . .
S1 C8 C9 C13 42.9(7) . .
C13 C9 C10 C11 3.6(8) . .
C8 C9 C10 C11 -176.8(5) . .
C9 C10 C11 N2 0.1(9) . .
C10 C9 C13 C12 -3.6(9) . .
C8 C9 C13 C12 176.8(5) . .
N2 C12 C13 C9 -0.1(10) . .
F5 C14 C15 O2 -173.2(11) . .
F6 C14 C15 O2 65.3(12) . .
F1 C14 C15 O2 -47.2(12) . .
F5 C14 C15 C19 8.6(15) . 2_755
F6 C14 C15 C19 -113.0(12) . 2_755
F1 C14 C15 C19 134.5(10) . 2_755
O1 C18 C19 C15 0.5(12) . 2_755
C20 C18 C19 C15 178.2(7) . 2_755
O1 C18 C20 F4 -55.6(12) . .
C19 C18 C20 F4 126.4(11) . .
O1 C18 C20 F3 62.1(11) . .
C19 C18 C20 F3 -115.9(10) . .
O1 C18 C20 F2 179.6(8) . .
C19 C18 C20 F2 1.6(12) . .
C2 C1 N1 C5 0.0(13) . .
C4 C5 N1 C1 0.0(13) . .
C13 C12 N2 C11 3.8(9) . .
C13 C12 N2 Cu1 -171.3(5) . .
C10 C11 N2 C12 -3.8(8) . .
C10 C11 N2 Cu1 171.3(4) . .
N2 Cu1 N2 C12 34(100) 2_755 .
O2 Cu1 N2 C12 -129.8(5) 2_755 .
O2 Cu1 N2 C12 50.2(5) . .
O1 Cu1 N2 C12 -42.0(5) . .
O1 Cu1 N2 C12 138.0(5) 2_755 .
N2 Cu1 N2 C11 -141(100) 2_755 .
O2 Cu1 N2 C11 55.4(4) 2_755 .
O2 Cu1 N2 C11 -124.6(4) . .
O1 Cu1 N2 C11 143.1(4) . .
O1 Cu1 N2 C11 -36.9(4) 2_755 .
C19 C18 O1 Cu1 13.0(9) . .
C20 C18 O1 Cu1 -164.8(5) . .
N2 Cu1 O1 C18 -107.0(5) . .
N2 Cu1 O1 C18 73.0(5) 2_755 .
O2 Cu1 O1 C18 -16.9(4) 2_755 .
O2 Cu1 O1 C18 163.1(4) . .
O1 Cu1 O1 C18 133(100) 2_755 .
C19 C15 O2 Cu1 7.6(10) 2_755 .
C14 C15 O2 Cu1 -170.4(5) . .
N2 Cu1 O2 C15 75.1(5) . .
N2 Cu1 O2 C15 -104.9(5) 2_755 .
O2 Cu1 O2 C15 -135(100) 2_755 .
O1 Cu1 O2 C15 165.7(5) . .
O1 Cu1 O2 C15 -14.3(5) 2_755 .
C6 C8 S1 C7 -6.1(5) . .
C9 C8 S1 C7 174.7(4) . .
C7 C7 S1 C8 -170.4(7) 2_556 .
S2 C7 S1 C8 8.6(4) . .
C7 C7 S2 C6 170.9(7) 2_556 .
S1 C7 S2 C6 -8.0(4) . .
C8 C6 S2 C7 4.1(5) . .
C3 C6 S2 C7 -176.9(4) . .
