#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/87/2218735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218735
loop_
_publ_author_name
'Zheng, Chang-Ge'
'Zhang, Jie'
'Hong, Jian-Quan'
'Li, Song'
_publ_section_title
catena-Poly[[tris(pyridine-κN)copper(II)]-μ-tetrafluoroterephthalato-κ²O¹:O⁴]
_journal_coeditor_code           HY2139
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m965
_journal_paper_doi               10.1107/S1600536808018977
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C8 F4 O4) (C5 H5 N)3]'
_chemical_formula_moiety         'C23 H15 Cu F4 N3 O4'
_chemical_formula_sum            'C23 H15 Cu F4 N3 O4'
_chemical_formula_weight         536.92
_chemical_name_systematic
;
catena-Poly[[tris(pyridine-\kN)copper(II)]-
μ-tetrafluoroterephthalato-κ²O¹:O⁴]
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.241(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3579(8)
_cell_length_b                   8.7652(5)
_cell_length_c                   16.6050(9)
_cell_measurement_reflns_used    7406
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.69
_cell_volume                     2199.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10049
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.8568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0246
_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)+(0.076P)²+0.2195P], P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1857
_reflns_number_total             1950
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hy2139.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218735
_cod_database_fobs_code          2218735
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 1.0000 0.48258(3) 0.2500 0.03297(12) Uani d S 1
F F1 0.92606(7) 0.77593(17) 0.00333(8) 0.0623(4) Uani d . 1
F F2 0.68438(9) 0.54002(17) 0.09264(9) 0.0671(4) Uani d . 1
O O1 0.92455(8) 0.61557(16) 0.16170(8) 0.0455(3) Uani d . 1
O O2 0.86509(13) 0.40923(19) 0.09534(10) 0.0696(5) Uani d . 1
N N1 1.10527(11) 0.49323(17) 0.19221(10) 0.0389(4) Uani d . 1
N N2 1.0000 0.2460(2) 0.2500 0.0373(5) Uani d S 1
C C1 0.87159(13) 0.5462(2) 0.10665(11) 0.0426(4) Uani d . 1
C C2 0.80884(12) 0.6517(2) 0.05110(11) 0.0380(4) Uani d . 1
C C3 0.83842(11) 0.7617(2) 0.00333(11) 0.0405(4) Uani d . 1
C C4 0.71868(13) 0.6428(2) 0.04644(11) 0.0421(4) Uani d . 1
C C5 1.11090(14) 0.6002(2) 0.13562(13) 0.0497(5) Uani d . 1
H H5 1.0606 0.6562 0.1145 0.060 Uiso calc R 1
C C6 1.18819(17) 0.6303(3) 0.10757(16) 0.0629(6) Uani d . 1
H H6 1.1899 0.7058 0.0685 0.076 Uiso calc R 1
C C7 1.26229(16) 0.5481(3) 0.13773(16) 0.0648(7) Uani d . 1
H H7 1.3154 0.5678 0.1202 0.078 Uiso calc R 1
C C8 1.25719(14) 0.4362(3) 0.19412(16) 0.0627(6) Uani d . 1
H H8 1.3065 0.3770 0.2144 0.075 Uiso calc R 1
C C9 1.17809(13) 0.4123(3) 0.22054(13) 0.0497(5) Uani d . 1
H H9 1.1753 0.3371 0.2595 0.060 Uiso calc R 1
C C10 1.00346(13) 0.1681(2) 0.18168(13) 0.0462(5) Uani d . 1
H H10 1.0056 0.2218 0.1337 0.055 Uiso calc R 1
C C11 1.00405(16) 0.0110(3) 0.1796(2) 0.0640(7) Uani d . 1
H H11 1.0071 -0.0405 0.1312 0.077 Uiso calc R 1
C C12 1.0000 -0.0680(4) 0.2500 0.0727(11) Uani d S 1
H H12 1.0000 -0.1741 0.2500 0.087 Uiso calc SR 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N1 . 2_755 174.71(9) y
N1 Cu1 O1 . . 91.84(6) y
N1 Cu1 O1 2_755 . 85.16(6) ?
N1 Cu1 O1 . 2_755 85.17(6) y
N1 Cu1 O1 2_755 2_755 91.84(6) ?
O1 Cu1 O1 . 2_755 111.11(8) y
N1 Cu1 N2 . . 92.64(4) y
N1 Cu1 N2 2_755 . 92.64(4) ?
O1 Cu1 N2 . . 124.45(4) y
O1 Cu1 N2 2_755 . 124.44(4) ?
C1 O1 Cu1 . . 116.73(12) ?
C9 N1 C5 . . 117.60(18) ?
C9 N1 Cu1 . . 119.83(14) ?
C5 N1 Cu1 . . 121.40(14) ?
C10 N2 C10 . 2_755 118.4(2) ?
C10 N2 Cu1 . . 120.81(12) ?
C10 N2 Cu1 2_755 . 120.81(12) ?
O2 C1 O1 . . 127.60(17) ?
O2 C1 C2 . . 118.69(17) ?
O1 C1 C2 . . 113.70(17) ?
C4 C2 C3 . . 116.07(16) ?
C4 C2 C1 . . 121.48(17) ?
C3 C2 C1 . . 122.45(16) ?
F1 C3 C2 . . 119.69(16) ?
F1 C3 C4 . 7_665 118.18(17) ?
C2 C3 C4 . 7_665 122.12(17) ?
F2 C4 C2 . . 119.78(17) ?
F2 C4 C3 . 7_665 118.40(17) ?
C2 C4 C3 . 7_665 121.81(17) ?
N1 C5 C6 . . 122.6(2) ?
N1 C5 H5 . . 118.7 ?
C6 C5 H5 . . 118.7 ?
C7 C6 C5 . . 119.2(2) ?
C7 C6 H6 . . 120.4 ?
C5 C6 H6 . . 120.4 ?
C6 C7 C8 . . 119.0(2) ?
C6 C7 H7 . . 120.5 ?
C8 C7 H7 . . 120.5 ?
C7 C8 C9 . . 119.2(2) ?
C7 C8 H8 . . 120.4 ?
C9 C8 H8 . . 120.4 ?
N1 C9 C8 . . 122.4(2) ?
N1 C9 H9 . . 118.8 ?
C8 C9 H9 . . 118.8 ?
N2 C10 C11 . . 122.4(2) ?
N2 C10 H10 . . 118.8 ?
C11 C10 H10 . . 118.8 ?
C12 C11 C10 . . 118.8(3) ?
C12 C11 H11 . . 120.6 ?
C10 C11 H11 . . 120.6 ?
C11 C12 C11 . 2_755 119.3(3) ?
C11 C12 H12 . . 120.4 ?
C11 C12 H12 2_755 . 120.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.0236(16) y
Cu1 N1 2_755 2.0236(16) ?
Cu1 O1 . 2.0609(12) y
Cu1 O1 2_755 2.0609(12) ?
Cu1 N2 . 2.073(2) y
F1 C3 . 1.352(2) ?
F2 C4 . 1.350(2) ?
O1 C1 . 1.266(2) ?
O2 C1 . 1.216(3) ?
N1 C9 . 1.337(3) ?
N1 C5 . 1.341(3) ?
N2 C10 . 1.333(2) ?
N2 C10 2_755 1.333(2) ?
C1 C2 . 1.523(2) ?
C2 C4 . 1.375(3) ?
C2 C3 . 1.376(3) ?
C3 C4 7_665 1.376(3) ?
C4 C3 7_665 1.376(3) ?
C5 C6 . 1.376(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.365(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.368(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.379(3) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C11 . 1.377(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.370(4) ?
C11 H11 . 0.9300 ?
C12 C11 2_755 1.371(4) ?
C12 H12 . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Cu1 O1 C1 . . 98.39(14)
N1 Cu1 O1 C1 2_755 . -85.98(14)
O1 Cu1 O1 C1 2_755 . -176.08(15)
N2 Cu1 O1 C1 . . 3.92(15)
O1 Cu1 N1 C9 . . -174.91(15)
O1 Cu1 N1 C9 2_755 . 74.06(15)
N2 Cu1 N1 C9 . . -50.30(15)
O1 Cu1 N1 C5 . . 17.73(16)
O1 Cu1 N1 C5 2_755 . -93.30(16)
N2 Cu1 N1 C5 . . 142.34(15)
N1 Cu1 N2 C10 . . -49.29(11)
N1 Cu1 N2 C10 2_755 . 130.71(11)
O1 Cu1 N2 C10 . . 44.76(11)
O1 Cu1 N2 C10 2_755 . -135.25(11)
N1 Cu1 N2 C10 . 2_755 130.71(11)
N1 Cu1 N2 C10 2_755 2_755 -49.29(11)
O1 Cu1 N2 C10 . 2_755 -135.24(11)
O1 Cu1 N2 C10 2_755 2_755 44.76(11)
Cu1 O1 C1 O2 . . -6.9(3)
Cu1 O1 C1 C2 . . 171.55(12)
O2 C1 C2 C4 . . 60.4(3)
O1 C1 C2 C4 . . -118.2(2)
O2 C1 C2 C3 . . -120.1(2)
O1 C1 C2 C3 . . 61.3(2)
C4 C2 C3 F1 . . -178.79(17)
C1 C2 C3 F1 . . 1.7(3)
C4 C2 C3 C4 . 7_665 -0.2(3)
C1 C2 C3 C4 . 7_665 -179.68(18)
C3 C2 C4 F2 . . -178.63(18)
C1 C2 C4 F2 . . 0.9(3)
C3 C2 C4 C3 . 7_665 0.2(3)
C1 C2 C4 C3 . 7_665 179.68(18)
C9 N1 C5 C6 . . -1.2(3)
Cu1 N1 C5 C6 . . 166.42(18)
N1 C5 C6 C7 . . 0.5(4)
C5 C6 C7 C8 . . 1.0(4)
C6 C7 C8 C9 . . -1.7(4)
C5 N1 C9 C8 . . 0.5(3)
Cu1 N1 C9 C8 . . -167.33(18)
C7 C8 C9 N1 . . 0.9(4)
C10 N2 C10 C11 2_755 . -0.36(16)
Cu1 N2 C10 C11 . . 179.65(16)
N2 C10 C11 C12 . . 0.7(3)
C10 C11 C12 C11 . 2_755 -0.33(15)
