#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/58/2205854.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_2205854
loop_
_publ_author_name
'Casellas, Helene'
'Pevec, Andrej'
'Kozlevcar, Bojan'
'Gamez, Patrick'
'Reedijk, Jan'
_publ_section_title
;
 Bis(2,2'-dipyridylamine)dimethanolcopper(II) hexafluorosilicate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1120
_journal_page_last               m1122
_journal_paper_doi               10.1107/S1600536805014777
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C10 H9 N3)2 (C H4 O)2] (Si F6)'
_chemical_formula_moiety         'C22 H26 Cu N6 O2 2+, F6 Si1 2-'
_chemical_formula_sum            'C22 H26 Cu F6 N6 O2 Si'
_chemical_formula_weight         612.12
_chemical_name_systematic
;
Bis(2,2'-dipyridylamine)dimethanolcopper(II) hexafluorosilicate
;
_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
_cell_angle_alpha                111.688(2)
_cell_angle_beta                 91.079(2)
_cell_angle_gamma                99.634(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0593(3)
_cell_length_b                   8.4334(3)
_cell_length_c                   9.8099(4)
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     608.44(4)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4671
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.7833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             313
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + 0.7099P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                2327
_reflns_number_total             2684
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bd6002.cif
_cod_data_source_block           I
_cod_database_code               2205854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Cu1 0.5000 0.5000 0.5000 0.01646(11) Uani d S 1 Cu
Si1 1.0000 0.0000 0.0000 0.01540(17) Uani d S 1 Si
F1 1.07772(16) 0.19673(15) 0.13482(14) 0.0234(3) Uani d . 1 F
F2 0.97542(16) 0.09647(16) -0.11862(14) 0.0257(3) Uani d . 1 F
F3 0.80195(15) 0.01991(16) 0.04965(14) 0.0233(3) Uani d . 1 F
O1 0.3525(2) 0.21426(19) 0.31992(18) 0.0280(4) Uani d . 1 O
H1 0.2705 0.2118 0.2646 0.042 Uiso calc R 1 H
N1 0.7033(2) 0.4058(2) 0.53269(18) 0.0162(3) Uani d . 1 N
N2 0.6219(2) 0.5532(2) 0.33988(19) 0.0168(4) Uani d . 1 N
N3 0.7374(2) 0.2998(2) 0.2789(2) 0.0184(4) Uani d . 1 N
C10 0.7486(3) 0.4462(3) 0.1110(2) 0.0216(5) Uani d . 1 C
H10 0.7921 0.3548 0.0402 0.026 Uiso calc R 1 H
C11 0.6992(3) 0.4344(3) 0.2444(2) 0.0170(4) Uani d . 1 C
C12 0.6660(3) 0.7238(3) 0.1901(2) 0.0230(5) Uani d . 1 C
H12 0.6587 0.8282 0.1764 0.028 Uiso calc R 1 H
C13 0.8748(3) 0.3353(3) 0.6966(2) 0.0225(5) Uani d . 1 C
H13 0.9090 0.3499 0.7944 0.027 Uiso calc R 1 H
C14 0.8942(3) 0.2085(3) 0.4370(3) 0.0230(5) Uani d . 1 C
H14 0.9396 0.1334 0.3543 0.028 Uiso calc R 1 H
C15 0.7773(3) 0.3065(3) 0.4185(2) 0.0172(4) Uani d . 1 C
C16 0.7327(3) 0.5923(3) 0.0853(2) 0.0237(5) Uani d . 1 C
H16 0.7668 0.6042 -0.0032 0.028 Uiso calc R 1 H
C17 0.6116(3) 0.6983(3) 0.3126(2) 0.0205(4) Uani d . 1 C
H17 0.5640 0.7867 0.3826 0.025 Uiso calc R 1 H
C18 0.7583(3) 0.4240(3) 0.6702(2) 0.0186(4) Uani d . 1 C
H18 0.7139 0.5018 0.7520 0.022 Uiso calc R 1 H
C19 0.9417(3) 0.2234(3) 0.5770(3) 0.0243(5) Uani d . 1 C
H19 1.0199 0.1575 0.5921 0.029 Uiso calc R 1 H
C20 0.3972(3) 0.0469(3) 0.2723(3) 0.0348(6) Uani d . 1 C
H20A 0.4411 0.0199 0.1753 0.052 Uiso calc R 1 H
H20B 0.2972 -0.0404 0.2655 0.052 Uiso calc R 1 H
H20C 0.4842 0.0462 0.3431 0.052 Uiso calc R 1 H
H3 0.772(3) 0.223(3) 0.212(3) 0.022(6) Uiso d . 1 H
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'
Si Si 0.0817 0.0704 '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_666 . 180.0000(10) yes
N1 Cu1 N2 2_666 2_666 85.95(7) yes
N1 Cu1 N2 . 2_666 94.05(7) yes
N1 Cu1 N2 2_666 . 94.05(7) yes
N1 Cu1 N2 . . 85.95(7) yes
N2 Cu1 N2 2_666 . 180.0 ?
F2 Si1 F2 2_755 . 180.00(6) ?
F2 Si1 F3 2_755 . 90.03(6) ?
F2 Si1 F3 . . 89.97(6) ?
F2 Si1 F3 2_755 2_755 89.97(6) ?
F2 Si1 F3 . 2_755 90.03(6) ?
F3 Si1 F3 . 2_755 180.0 ?
F2 Si1 F1 2_755 . 89.81(6) ?
F2 Si1 F1 . . 90.19(6) ?
F3 Si1 F1 . . 89.96(6) ?
F3 Si1 F1 2_755 . 90.04(6) ?
F2 Si1 F1 2_755 2_755 90.19(6) ?
F2 Si1 F1 . 2_755 89.81(6) ?
F3 Si1 F1 . 2_755 90.04(6) ?
F3 Si1 F1 2_755 2_755 89.96(6) ?
F1 Si1 F1 . 2_755 180.00(12) ?
C20 O1 H1 . . 109.5 ?
C15 N1 C18 . . 117.87(18) ?
C15 N1 Cu1 . . 121.09(14) ?
C18 N1 Cu1 . . 120.63(13) ?
C11 N2 C17 . . 117.42(18) ?
C11 N2 Cu1 . . 120.15(14) ?
C17 N2 Cu1 . . 121.92(14) ?
C11 N3 C15 . . 125.96(18) ?
C11 N3 H3 . . 115.7(17) ?
C15 N3 H3 . . 114.7(17) ?
C16 C10 C11 . . 118.6(2) ?
C16 C10 H10 . . 120.7 ?
C11 C10 H10 . . 120.7 ?
N2 C11 N3 . . 119.65(18) ?
N2 C11 C10 . . 121.99(19) ?
N3 C11 C10 . . 118.32(18) ?
C17 C12 C16 . . 118.4(2) ?
C17 C12 H12 . . 120.8 ?
C16 C12 H12 . . 120.8 ?
C18 C13 C19 . . 118.4(2) ?
C18 C13 H13 . . 120.8 ?
C19 C13 H13 . . 120.8 ?
C19 C14 C15 . . 118.7(2) ?
C19 C14 H14 . . 120.7 ?
C15 C14 H14 . . 120.7 ?
N1 C15 N3 . . 119.40(18) ?
N1 C15 C14 . . 121.90(19) ?
N3 C15 C14 . . 118.70(18) ?
C10 C16 C12 . . 119.6(2) ?
C10 C16 H16 . . 120.2 ?
C12 C16 H16 . . 120.2 ?
N2 C17 C12 . . 123.6(2) ?
N2 C17 H17 . . 118.2 ?
C12 C17 H17 . . 118.2 ?
N1 C18 C13 . . 123.06(19) ?
N1 C18 H18 . . 118.5 ?
C13 C18 H18 . . 118.5 ?
C14 C19 C13 . . 119.7(2) ?
C14 C19 H19 . . 120.1 ?
C13 C19 H19 . . 120.1 ?
O1 C20 H20A . . 109.5 ?
O1 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
O1 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
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_666 2.0061(17) ?
Cu1 N1 . 2.0061(17) yes
Cu1 N2 2_666 2.0165(17) ?
Cu1 N2 . 2.0165(17) yes
Si1 F2 2_755 1.6734(12) ?
Si1 F2 . 1.6734(12) ?
Si1 F3 . 1.6946(12) ?
Si1 F3 2_755 1.6946(12) ?
Si1 F1 . 1.7010(12) ?
Si1 F1 2_755 1.7010(12) ?
O1 C20 . 1.424(3) ?
O1 H1 . 0.8400 ?
N1 C15 . 1.345(3) ?
N1 C18 . 1.357(3) ?
N2 C11 . 1.344(3) ?
N2 C17 . 1.361(3) ?
N3 C11 . 1.376(3) ?
N3 C15 . 1.380(3) ?
N3 H3 . 0.82(3) ?
C10 C16 . 1.371(3) ?
C10 C11 . 1.408(3) ?
C10 H10 . 0.9500 ?
C12 C17 . 1.364(3) ?
C12 C16 . 1.398(3) ?
C12 H12 . 0.9500 ?
C13 C18 . 1.370(3) ?
C13 C19 . 1.391(3) ?
C13 H13 . 0.9500 ?
C14 C19 . 1.373(3) ?
C14 C15 . 1.402(3) ?
C14 H14 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
