##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis(di-2-pyridylmethanediol-κ³N,O,N')copper(II)
bis(tetrafluoroidborate) dihydrate
;
_chemical_name_common
;
Bis(di-2-pyridylmethanediol)copper(II) tetrafluoroborate
;
_chemical_formula_moiety     'C22 H20 Cu N4 O4 2+, 2(B F4) 2-, 2H2 O'
_chemical_formula_sum     'C22 H24 B2 Cu F8 N4 O6'
_chemical_formula_iupac     '[Cu (C11 H10 N2 O2)2] (B F4)2, 2H2 O'
_chemical_formula_weight     677.6080
_chemical_melting_point     ?
_symmetry_cell_setting     'monoclinic'
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     7.8147(2)
_cell_length_b     14.4225(4)
_cell_length_c     12.1840(3)
_cell_angle_alpha     90.00
_cell_angle_beta     101.160(3)
_cell_angle_gamma     90.00
_cell_volume     1347.26(6)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5349
_cell_measurement_theta_min     3.7877
_cell_measurement_theta_max     31.9601
_cell_measurement_temperature     293(2)
_exptl_crystal_description     parallelpiped
_exptl_crystal_colour     violet
_exptl_crystal_size_max     0.8
_exptl_crystal_size_mid     0.6
_exptl_crystal_size_min     0.6
_exptl_crystal_density_diffrn     1.670
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     686
_exptl_absorpt_coefficient_mu     0.912
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
SCALE3 ABSPACK in CrysAlis RED (Oxford Diffraction, 2006)
;
_exptl_absorpt_correction_T_min     0.474
_exptl_absorpt_correction_T_max     0.579
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Oxford Diffraction Sapphire CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_reflns_number     25175
_diffrn_reflns_av_R_equivalents     0.0358
_diffrn_reflns_av_sigmaI/netI     0.0308
_diffrn_reflns_theta_min     3.88
_diffrn_reflns_theta_max     34.72
_diffrn_reflns_theta_full     34.72
_diffrn_measured_fraction_theta_max     0.921
_diffrn_measured_fraction_theta_full     0.921
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
Hydrogen atoms were included in calculated positions
for the ring carbons on the dpk ligand
(0.93Å for sp² carbons)
and were included in the refinement in
riding motion approximation with Uiso = 1.2Ueq
of the carrier atom for sp² carbons.
Oxygen hydrogens were found in difference maps.
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     5349
_reflns_number_gt     4145
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0747
_refine_ls_R_factor_gt     0.0545
_refine_ls_wR_factor_gt     0.1741
_refine_ls_wR_factor_ref     0.1920
_refine_ls_goodness_of_fit_ref     1.206
_refine_ls_restrained_S_all     1.214
_refine_ls_number_reflns     5349
_refine_ls_number_parameters     219
_refine_ls_number_restraints     10
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
;
calc w=1/[σ\^2\^(Fo\^2\^)+(0.0959P)\^2\^+1.0000P]
where P=(Fo\^2\^+2Fc\^2\^)/3
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.720
_refine_diff_density_min     -1.030
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'B' 'B' 0.0013 0.0007
                         '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'
_computing_data_collection     'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement     'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_reduction     'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP3 (Farrugia, 1997)'
_computing_publication_material     'SHELXLTL (Sheldrick, 2008)'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.0000 0.0000 0.5000 0.02185(12) Uani d S 1 . .
    C C1 0.2975(3) 0.04790(18) 0.3891(2) 0.0289(5) Uani d . 1 . .
    H H1 0.2514 0.0035 0.3363 0.035 Uiso calc R 1 . .
    C C2 0.4472(4) 0.0936(2) 0.3777(2) 0.0335(5) Uani d . 1 . .
    H H2A 0.5001 0.0810 0.3172 0.040 Uiso calc R 1 . .
    C C3 0.5190(4) 0.1586(2) 0.4571(2) 0.0348(5) Uani d . 1 . .
    H H3 0.6217 0.1894 0.4517 0.042 Uiso calc R 1 . .
    C C4 0.4334(3) 0.17694(18) 0.5455(2) 0.0310(5) Uani d . 1 . .
    H H4 0.4780 0.2203 0.6001 0.037 Uiso calc R 1 . .
    C C5 0.2824(3) 0.12975(15) 0.55022(18) 0.0243(4) Uani d . 1 . .
    C C6 0.1798(3) 0.14291(15) 0.64412(18) 0.0240(4) Uani d . 1 . .
    C C7 0.1983(3) 0.05478(15) 0.71483(18) 0.0228(4) Uani d . 1 . .
    C C8 0.2869(4) 0.05111(17) 0.8236(2) 0.0294(5) Uani d . 1 . .
    H H8 0.3411 0.1036 0.8587 0.035 Uiso calc R 1 . .
    C C9 0.2936(4) -0.03360(19) 0.8802(2) 0.0322(5) Uani d . 1 . .
    H H9 0.3511 -0.0383 0.9543 0.039 Uiso calc R 1 . .
    C C10 0.2138(4) -0.11005(17) 0.8244(2) 0.0289(4) Uani d . 1 . .
    H H10 0.2176 -0.1671 0.8604 0.035 Uiso calc R 1 . .
    C C11 0.1283(3) -0.10113(16) 0.71447(19) 0.0250(4) Uani d . 1 . .
    H H11 0.0746 -0.1529 0.6772 0.030 Uiso calc R 1 . .
    N N1 0.2158(3) 0.06543(13) 0.47416(15) 0.0230(3) Uani d . 1 . .
    N N2 0.1204(3) -0.02000(13) 0.65999(15) 0.0214(3) Uani d . 1 . .
    O O1 0.0028(2) 0.15157(12) 0.58765(14) 0.0252(3) Uani d . 1 . .
    O O2 0.2355(3) 0.21705(12) 0.71285(15) 0.0310(4) Uani d . 1 . .
    H H2 0.2214 0.2651 0.6763 0.047 Uiso calc R 1 . .
    H H50 -0.064(5) 0.153(3) 0.633(3) 0.034(9) Uiso d . 1 . .
    H H51 0.181(7) 0.416(4) 0.599(4) 0.058(13) Uiso d . 1 . .
    H H52 0.133(6) 0.354(3) 0.529(4) 0.044(11) Uiso d . 1 . .
    O O3 0.2110(4) 0.36785(16) 0.5814(2) 0.0419(5) Uani d . 1 . .
    B B1 0.8127(4) 0.13674(19) 0.8480(2) 0.0302(5) Uani d PD 0.790(8) A 1
    F F1 0.7868(2) 0.16783(13) 0.73741(13) 0.0381(4) Uani d PD 0.790(8) A 1
    F F2 0.8638(9) 0.0451(3) 0.8536(8) 0.0471(13) Uani d PD 0.790(8) A 1
    F F3 0.9557(7) 0.1892(2) 0.9056(3) 0.0674(14) Uani d PD 0.790(8) A 1
    F F4 0.6729(5) 0.1531(3) 0.8951(3) 0.0661(12) Uani d PD 0.790(8) A 1
    B B1B 0.8127(4) 0.13674(19) 0.8480(2) 0.0302(5) Uani d PD 0.210(8) A 2
    F F1B 0.7868(2) 0.16783(13) 0.73741(13) 0.0381(4) Uani d PD 0.210(8) A 2
    F F2B 0.894(4) 0.0519(14) 0.854(3) 0.0471(13) Uani d PD 0.210(8) A 2
    F F3B 0.866(3) 0.1927(9) 0.9307(11) 0.0674(14) Uani d PD 0.210(8) A 2
    F F4B 0.6394(16) 0.1147(11) 0.8558(12) 0.0661(12) Uani d PD 0.210(8) A 2
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1 0.0261(2) 0.02088(19) 0.01787(18) -0.00313(13) 0.00248(13) -0.00088(12)
    C1 0.0302(11) 0.0331(12) 0.0238(10) -0.0027(9) 0.0066(8) 0.0000(8)
    C2 0.0302(12) 0.0398(14) 0.0323(12) -0.0002(10) 0.0109(9) 0.0049(10)
    C3 0.0271(12) 0.0358(13) 0.0423(14) -0.0049(9) 0.0088(10) 0.0050(11)
    C4 0.0308(12) 0.0257(10) 0.0350(12) -0.0068(9) 0.0024(9) 0.0008(9)
    C5 0.0271(10) 0.0209(9) 0.0234(9) -0.0013(7) 0.0016(7) 0.0019(7)
    C6 0.0313(11) 0.0184(8) 0.0210(9) -0.0036(7) 0.0016(7) -0.0010(7)
    C7 0.0248(10) 0.0206(9) 0.0223(9) -0.0026(7) 0.0030(7) -0.0012(7)
    C8 0.0352(12) 0.0263(10) 0.0246(10) -0.0040(9) 0.0006(8) -0.0005(8)
    C9 0.0397(13) 0.0323(12) 0.0222(10) -0.0016(10) 0.0004(9) 0.0025(9)
    C10 0.0351(12) 0.0249(10) 0.0259(10) -0.0006(9) 0.0037(9) 0.0046(8)
    C11 0.0259(10) 0.0206(9) 0.0285(10) -0.0024(7) 0.0053(8) 0.0008(7)
    N1 0.0239(8) 0.0236(8) 0.0213(8) -0.0030(6) 0.0036(6) 0.0005(6)
    N2 0.0241(8) 0.0198(7) 0.0201(7) -0.0016(6) 0.0035(6) -0.0003(6)
    O1 0.0270(8) 0.0252(7) 0.0227(7) 0.0009(6) 0.0026(6) 0.0011(6)
    O2 0.0455(11) 0.0198(7) 0.0257(8) -0.0050(7) 0.0019(7) -0.0033(6)
    O3 0.0584(14) 0.0259(9) 0.0390(11) 0.0041(9) 0.0035(10) 0.0029(8)
    B1 0.0412(15) 0.0245(11) 0.0250(11) 0.0042(10) 0.0064(10) 0.0002(9)
    F1 0.0457(10) 0.0417(9) 0.0268(7) 0.0064(7) 0.0072(6) 0.0068(6)
    F2 0.069(3) 0.0238(11) 0.0477(10) 0.0088(16) 0.010(2) 0.0005(10)
    F3 0.094(3) 0.0412(13) 0.0503(17) -0.0201(19) -0.0284(19) 0.0030(12)
    F4 0.084(2) 0.072(3) 0.054(2) 0.0369(19) 0.0436(18) 0.0173(17)
    B1B 0.0412(15) 0.0245(11) 0.0250(11) 0.0042(10) 0.0064(10) 0.0002(9)
    F1B 0.0457(10) 0.0417(9) 0.0268(7) 0.0064(7) 0.0072(6) 0.0068(6)
    F2B 0.069(3) 0.0238(11) 0.0477(10) 0.0088(16) 0.010(2) 0.0005(10)
    F3B 0.094(3) 0.0412(13) 0.0503(17) -0.0201(19) -0.0284(19) 0.0030(12)
    F4B 0.084(2) 0.072(3) 0.054(2) 0.0369(19) 0.0436(18) 0.0173(17)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 3_556 2.0099(19) y
    Cu1 N1 . 2.0099(19) y
    Cu1 N2 . 2.0146(19) y
    Cu1 N2 3_556 2.0147(19) y
    Cu1 O1 . 2.4312(17) y
    Cu1 O1 3_556 2.4312(17) y
    C1 N1 . 1.343(3) n
    C1 C2 . 1.373(4) n
    C1 H1 . 0.9300 n
    C2 C3 . 1.385(4) n
    C2 H2A . 0.9300 n
    C3 C4 . 1.399(4) n
    C3 H3 . 0.9300 n
    C4 C5 . 1.373(3) n
    C4 H4 . 0.9300 n
    C5 N1 . 1.343(3) n
    C5 C6 . 1.531(3) n
    C6 O2 . 1.376(3) n
    C6 O1 . 1.427(3) n
    C6 C7 . 1.527(3) n
    C7 N2 . 1.350(3) n
    C7 C8 . 1.372(3) n
    C8 C9 . 1.399(4) n
    C8 H8 . 0.9300 n
    C9 C10 . 1.379(4) n
    C9 H9 . 0.9300 n
    C10 C11 . 1.382(3) n
    C10 H10 . 0.9300 n
    C11 N2 . 1.341(3) n
    C11 H11 . 0.9300 n
    O1 H50 . 0.83(4) n
    O2 H2 . 0.8200 n
    O3 H51 . 0.78(5) n
    O3 H52 . 0.82(5) n
    B1 F4 . 1.350(4) n
    B1 F2 . 1.378(5) n
    B1 F1 . 1.397(3) n
    B1 F3 . 1.417(5) n
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 3_556 . 179.9990(10)
                                 y
    N1 Cu1 N2 3_556 . 91.74(8) y
    N1 Cu1 N2 . . 88.27(8) y
    N1 Cu1 N2 3_556 3_556 88.26(8) y
    N1 Cu1 N2 . 3_556 91.73(8) y
    N2 Cu1 N2 . 3_556 180.0 y
    N1 Cu1 O1 3_556 . 106.84(7) y
    N1 Cu1 O1 . . 73.16(7) y
    N2 Cu1 O1 . . 74.99(7) y
    N2 Cu1 O1 3_556 . 105.01(7) y
    N1 Cu1 O1 3_556 3_556 73.16(7) y
    N1 Cu1 O1 . 3_556 106.84(7) y
    N2 Cu1 O1 . 3_556 105.01(7) y
    N2 Cu1 O1 3_556 3_556 74.99(7) y
    O1 Cu1 O1 . 3_556 180.00(8) y
    N1 C1 C2 . . 122.0(2) n
    N1 C1 H1 . . 119.0 n
    C2 C1 H1 . . 119.0 n
    C1 C2 C3 . . 119.5(2) n
    C1 C2 H2A . . 120.2 n
    C3 C2 H2A . . 120.2 n
    C2 C3 C4 . . 118.4(2) n
    C2 C3 H3 . . 120.8 N
    C4 C3 H3 . . 120.8 n
    C5 C4 C3 . . 118.8(2) n
    C5 C4 H4 . . 120.6 n
    C3 C4 H4 . . 120.6 n
    N1 C5 C4 . . 122.3(2) n
    N1 C5 C6 . . 114.34(19) n
    C4 C5 C6 . . 123.3(2) n
    O2 C6 O1 . . 112.86(19) n
    O2 C6 C7 . . 108.62(18) n
    O1 C6 C7 . . 108.78(18) n
    O2 C6 C5 . . 113.67(19) n
    O1 C6 C5 . . 104.48(17) n
    C7 C6 C5 . . 108.21(18) n
    N2 C7 C8 . . 122.8(2) n
    N2 C7 C6 . . 113.67(19) n
    C8 C7 C6 . . 123.5(2) n
    C7 C8 C9 . . 118.3(2) n
    C7 C8 H8 . . 120.9 n
    C9 C8 H8 . . 120.9 n
    C10 C9 C8 . . 119.0(2) n
    C10 C9 H9 . . 120.5 n
    C8 C9 H9 . . 120.5 n
    C11 C10 C9 . . 119.4(2) n
    C11 C10 H10 . . 120.3 n
    C9 C10 H10 . . 120.3 n
    N2 C11 C10 . . 121.9(2) n
    N2 C11 H11 . . 119.1 n
    C10 C11 H11 . . 119.1 n
    C5 N1 C1 . . 118.9(2) n
    C5 N1 Cu1 . . 116.18(15) n
    C1 N1 Cu1 . . 124.86(16) n
    C11 N2 C7 . . 118.63(19) n
    C11 N2 Cu1 . . 124.89(15) n
    C7 N2 Cu1 . . 116.48(15) n
    C6 O1 Cu1 . . 93.35(12) n
    C6 O1 H50 . . 111(3) n
    Cu1 O1 H50 . . 111(3) n
    C6 O2 H2 . . 109.5 n
    H51 O3 H52 . . 103(5) n
    F4 B1 F2 . . 113.4(4) n
    F4 B1 F1 . . 112.1(3) n
    F2 B1 F1 . . 110.0(4) n
    F4 B1 F3 . . 108.8(3) n
    F2 B1 F3 . . 107.1(4) n
    F1 B1 F3 . . 105.0(3) n
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O2 H2 O3 . 0.82 1.87 2.686(3) 172.0
data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2009-04-07
_journal_date_accepted     2009-05-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      6
_journal_page_first     m642
_journal_page_last     m642
_journal_paper_category     QM
_journal_coeditor_code     FJ2210
_publ_contact_author_name     'Barry L. Westcott'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
Central Connecticut State University
New Britain, CT 06050
;
_publ_contact_author_email     'westcottb@ccsu.edu'
_publ_contact_author_fax     '1(860)8322704'
_publ_contact_author_phone     '1(860)8322682'
_publ_section_title
;
Bis(di-2-pyridylmethanediol-κ³N,O,N')copper(II)
bis(tetrafluoridoborate) dihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Brown, Krystal L.' .
;
Department of Chemistry and Biochemistry
Central Connecticut State University
New Britain, CT 06050, USA
;
    'Crundwell, Guy' .
;
Department of Chemistry and Biochemistry
Central Connecticut State University
New Britain, CT 06050, USA
;
    'Westcott, Barry L.' .
;
Department of Chemistry and Biochemistry
Central Connecticut State University
New Britain, CT 06050, USA
;
