#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/90/2209081.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_2209081
loop_
_publ_author_name
'Beobide, Garikoitz'
'Castillo, Oscar'
'García-Couceiro, Urko'
'García-Terán, Juan P.'
'Luque, Antonio'
_publ_section_title
;
 Bis(2,2'-bipyridine-κ²N,N')(nitrato-κO)copper(II)
 hexafluorophosphate
;
_journal_coeditor_code           BI2008
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1353
_journal_page_last               m1355
_journal_paper_doi               10.1107/S1600536806018083
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (N O3) (C10 H8 N2)2] P F6'
_chemical_formula_moiety         'C20 H16 Cu N5 O3 +, F6 P -'
_chemical_formula_sum            'C20 H16 Cu F6 N5 O3 P'
_chemical_formula_weight         582.89
_chemical_name_systematic
;
Bis(bipyridine-κ²N,N')nitratocopper(II) hexafluorophosphate
;
_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                111.27(2)
_cell_angle_beta                 99.160(10)
_cell_angle_gamma                98.52(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4490(10)
_cell_length_b                   11.329(2)
_cell_length_c                   14.564(2)
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      3.39
_cell_volume                     1102.0(4)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.1198
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7697
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      1.750(10)
_exptl_crystal_density_method
'flotation in a mixture of carbon tetrachloride and bromoform'
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.736
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.736
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0397
_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)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                1939
_reflns_number_total             3894
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (92 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (92 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1102.0(3)
_cod_database_code               2209081
_cod_database_fobs_code          2209081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.02925(7) 0.35229(4) 0.71969(3) 0.04549(17) Uani d . 1
N N11 0.0529(4) 0.5280(3) 0.8296(2) 0.0403(8) Uani d . 1
C C12 0.0069(5) 0.6334(4) 0.8218(3) 0.0519(11) Uani d . 1
H H12 -0.0663 0.6254 0.7609 0.062 Uiso calc R 1
C C13 0.0632(6) 0.7537(4) 0.9000(3) 0.0584(12) Uani d . 1
H H13 0.0304 0.8261 0.8922 0.070 Uiso calc R 1
C C14 0.1685(6) 0.7643(4) 0.9894(3) 0.0593(12) Uani d . 1
H H14 0.2099 0.8449 1.0433 0.071 Uiso calc R 1
C C15 0.2130(5) 0.6565(4) 0.9996(3) 0.0520(11) Uani d . 1
H H15 0.2832 0.6630 1.0607 0.062 Uiso calc R 1
C C16 0.1535(5) 0.5376(4) 0.9185(3) 0.0395(10) Uani d . 1
C C17 0.1918(5) 0.4144(4) 0.9203(3) 0.0386(10) Uani d . 1
N N18 0.1138(4) 0.3084(3) 0.8345(2) 0.0401(8) Uani d . 1
C C19 0.1441(5) 0.1950(4) 0.8319(3) 0.0541(11) Uani d . 1
H H19 0.0926 0.1217 0.7724 0.065 Uiso calc R 1
C C110 0.2481(6) 0.1793(5) 0.9127(4) 0.0616(13) Uani d . 1
H H110 0.2651 0.0978 0.9081 0.074 Uiso calc R 1
C C111 0.3249(6) 0.2878(5) 0.9995(4) 0.0623(13) Uani d . 1
H H111 0.3958 0.2813 1.0553 0.075 Uiso calc R 1
C C112 0.2966(5) 0.4061(4) 1.0036(3) 0.0534(11) Uani d . 1
H H112 0.3479 0.4804 1.0624 0.064 Uiso calc R 1
N N21 -0.1220(4) 0.1797(3) 0.6063(2) 0.0361(8) Uani d . 1
C C22 -0.2269(5) 0.0757(4) 0.6085(3) 0.0460(11) Uani d . 1
H H22 -0.2516 0.0796 0.6700 0.055 Uiso calc R 1
C C23 -0.3004(5) -0.0372(4) 0.5243(3) 0.0495(11) Uani d . 1
H H23 -0.3672 -0.1100 0.5292 0.059 Uiso calc R 1
C C24 -0.2733(5) -0.0402(4) 0.4333(3) 0.0533(11) Uani d . 1
H H24 -0.3260 -0.1141 0.3744 0.064 Uiso calc R 1
C C25 -0.1674(5) 0.0671(4) 0.4295(3) 0.0434(10) Uani d . 1
H H25 -0.1484 0.0663 0.3677 0.052 Uiso calc R 1
C C26 -0.0896(5) 0.1757(3) 0.5168(3) 0.0336(9) Uani d . 1
C C27 0.0337(5) 0.2922(3) 0.5213(3) 0.0334(9) Uani d . 1
N N28 0.0777(4) 0.3922(3) 0.6120(2) 0.0359(8) Uani d . 1
C C29 0.1961(5) 0.5012(4) 0.6236(3) 0.0465(10) Uani d . 1
H H29 0.2289 0.5705 0.6865 0.056 Uiso calc R 1
C C210 0.2702(5) 0.5144(4) 0.5469(3) 0.0490(11) Uani d . 1
H H210 0.3491 0.5919 0.5569 0.059 Uiso calc R 1
C C211 0.2261(5) 0.4120(4) 0.4555(3) 0.0492(11) Uani d . 1
H H211 0.2770 0.4181 0.4027 0.059 Uiso calc R 1
C C212 0.1064(5) 0.2996(4) 0.4419(3) 0.0439(10) Uani d . 1
H H212 0.0746 0.2291 0.3797 0.053 Uiso calc R 1
N N1 -0.4096(6) 0.3623(3) 0.7161(3) 0.0562(10) Uani d . 1
O O1 -0.2863(4) 0.3329(3) 0.76766(19) 0.0653(9) Uani d . 1
O O2 -0.3723(5) 0.3850(3) 0.6454(3) 0.1046(13) Uani d . 1
O O3 -0.5565(5) 0.3685(3) 0.7409(3) 0.1016(13) Uani d . 1
P P1 0.5670(2) 0.87295(11) 0.77532(9) 0.0613(4) Uani d . 1
F F1 0.3534(4) 0.8318(3) 0.7660(2) 0.1332(12) Uani d . 1
F F2 0.5255(4) 0.8221(2) 0.65682(16) 0.0926(9) Uani d . 1
F F3 0.7804(4) 0.9140(3) 0.7794(2) 0.1284(12) Uani d . 1
F F4 0.6112(6) 0.9222(2) 0.89169(17) 0.1473(15) Uani d . 1
F F5 0.5463(4) 1.0116(2) 0.78152(18) 0.0944(9) Uani d . 1
F F6 0.5899(4) 0.7335(2) 0.76672(19) 0.1167(11) Uani d . 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'
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'
P P 0.1023 0.0942 '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_3
_geom_angle
_geom_angle_publ_flag
N11 Cu1 N18 . 80.03(13) y
N21 Cu1 N18 . 102.77(13) y
N28 Cu1 N18 . 126.41(11) y
N11 Cu1 N21 . 176.97(13) y
N11 Cu1 N28 . 98.32(12) y
N21 Cu1 N28 . 80.99(12) y
N11 Cu1 O1 . 88.16(11) y
N18 Cu1 O1 . 92.77(11) y
N21 Cu1 O1 . 90.55(12) y
N28 Cu1 O1 . 140.81(11) y
C12 N11 C16 . 119.2(3) n
C12 N11 Cu1 . 123.9(3) n
C16 N11 Cu1 . 116.8(3) n
N11 C12 C13 . 122.6(4) n
N11 C12 H12 . 118.7 n
C13 C12 H12 . 118.7 n
C14 C13 C12 . 118.4(4) n
C14 C13 H13 . 120.8 n
C12 C13 H13 . 120.8 n
C13 C14 C15 . 119.9(4) n
C13 C14 H14 . 120.1 n
C15 C14 H14 . 120.1 n
C14 C15 C16 . 119.6(4) n
C14 C15 H15 . 120.2 n
C16 C15 H15 . 120.2 n
N11 C16 C15 . 120.3(4) n
N11 C16 C17 . 115.0(3) n
C15 C16 C17 . 124.7(4) n
N18 C17 C112 . 121.6(4) n
N18 C17 C16 . 115.3(3) n
C112 C17 C16 . 123.1(4) n
C19 N18 C17 . 117.8(3) n
C19 N18 Cu1 . 129.3(3) n
C17 N18 Cu1 . 112.9(3) n
N18 C19 C110 . 123.8(4) n
N18 C19 H19 . 118.1 n
C110 C19 H19 . 118.1 n
C111 C110 C19 . 117.6(4) n
C111 C110 H110 . 121.2 n
C19 C110 H110 . 121.2 n
C110 C111 C112 . 119.6(4) n
C110 C111 H111 . 120.2 n
C112 C111 H111 . 120.2 n
C111 C112 C17 . 119.6(4) n
C111 C112 H112 . 120.2 n
C17 C112 H112 . 120.2 n
C22 N21 C26 . 118.7(3) n
C22 N21 Cu1 . 126.4(3) n
C26 N21 Cu1 . 114.5(2) n
N21 C22 C23 . 123.0(3) n
N21 C22 H22 . 118.5 n
C23 C22 H22 . 118.5 n
C24 C23 C22 . 118.4(4) n
C24 C23 H23 . 120.8 n
C22 C23 H23 . 120.8 n
C23 C24 C25 . 119.2(4) n
C23 C24 H24 . 120.4 n
C25 C24 H24 . 120.4 n
C24 C25 C26 . 120.1(4) n
C24 C25 H25 . 120.0 n
C26 C25 H25 . 120.0 n
N21 C26 C25 . 120.5(3) n
N21 C26 C27 . 115.4(3) n
C25 C26 C27 . 124.1(3) n
N28 C27 C212 . 121.6(3) n
N28 C27 C26 . 114.2(3) n
C212 C27 C26 . 124.1(3) n
C27 N28 C29 . 118.0(3) n
C27 N28 Cu1 . 114.2(2) n
C29 N28 Cu1 . 127.7(3) n
N28 C29 C210 . 122.8(4) n
N28 C29 H29 . 118.6 n
C210 C29 H29 . 118.6 n
C211 C210 C29 . 118.7(4) n
C211 C210 H210 . 120.6 n
C29 C210 H210 . 120.6 n
C210 C211 C212 . 119.6(4) n
C210 C211 H211 . 120.2 n
C212 C211 H211 . 120.2 n
C211 C212 C27 . 119.3(4) n
C211 C212 H212 . 120.4 n
C27 C212 H212 . 120.4 n
O3 N1 O2 . 124.1(4) n
O3 N1 O1 . 118.3(4) n
O2 N1 O1 . 117.6(4) n
N1 O1 Cu1 . 110.7(3) n
N1 O3 Cu1 1_455 159.5(3) n
F4 P1 F1 . 92.6(2) n
F4 P1 F2 . 179.0(2) n
F1 P1 F2 . 88.29(17) n
F4 P1 F5 . 90.74(15) n
F1 P1 F5 . 90.63(17) n
F2 P1 F5 . 89.75(14) n
F4 P1 F3 . 90.0(2) n
F1 P1 F3 . 177.31(19) n
F2 P1 F3 . 89.12(18) n
F5 P1 F3 . 88.61(16) n
F4 P1 F6 . 90.43(15) n
F1 P1 F6 . 90.11(18) n
F2 P1 F6 . 89.06(15) n
F5 P1 F6 . 178.58(18) n
F3 P1 F6 . 90.59(18) n
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 N11 . 1.979(3) y
Cu1 N18 . 2.092(3) y
Cu1 N21 . 1.980(3) y
Cu1 N28 . 2.025(3) y
Cu1 O1 . 2.148(3) y
N11 C12 . 1.328(4) n
N11 C16 . 1.347(4) n
C12 C13 . 1.372(5) n
C12 H12 . 0.930 n
C13 C14 . 1.363(5) n
C13 H13 . 0.930 n
C14 C15 . 1.364(5) n
C14 H14 . 0.930 n
C15 C16 . 1.381(5) n
C15 H15 . 0.930 n
C16 C17 . 1.474(5) n
C17 N18 . 1.347(4) n
C17 C112 . 1.376(5) n
N18 C19 . 1.325(4) n
C19 C110 . 1.385(5) n
C19 H19 . 0.930 n
C110 C111 . 1.368(5) n
C110 H110 . 0.930 n
C111 C112 . 1.368(5) n
C111 H111 . 0.930 n
C112 H112 . 0.930 n
N21 C22 . 1.328(4) n
N21 C26 . 1.349(4) n
C22 C23 . 1.372(5) n
C22 H22 . 0.930 n
C23 C24 . 1.361(5) n
C23 H23 . 0.930 n
C24 C25 . 1.372(5) n
C24 H24 . 0.930 n
C25 C26 . 1.373(4) n
C25 H25 . 0.930 n
C26 C27 . 1.465(4) n
C27 N28 . 1.343(4) n
C27 C212 . 1.376(4) n
N28 C29 . 1.346(4) n
C29 C210 . 1.367(5) n
C29 H29 . 0.930 n
C210 C211 . 1.361(5) n
C210 H210 . 0.930 n
C211 C212 . 1.371(5) n
C211 H211 . 0.930 n
C212 H212 . 0.930 n
N1 O3 . 1.209(4) n
N1 O2 . 1.211(4) n
N1 O1 . 1.254(4) n
O3 Cu1 1_455 3.457(3) n
P1 F4 . 1.541(2) n
P1 F1 . 1.560(3) n
P1 F2 . 1.569(2) n
P1 F5 . 1.573(2) n
P1 F3 . 1.574(3) n
P1 F6 . 1.576(3) n
