#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101946.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_8101946
loop_
_publ_author_name
'Zukerman-Schpector, J.'
'Caracelli, I.'
'Trindade, A. C.'
'Cussigh, O.'
'Dunstan, P. O.'
_publ_section_title
;
Crystal structure of bis(acetylacetonato)bis(quinoline)nickel(II), 
Ni(C₅H₁₄O₂N)₂(C₉H₇N)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              159
_journal_page_last               160
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C28 H28 N2 Ni O4'
_chemical_formula_sum            'C28 H28 N2 Ni O4'
_chemical_formula_weight         515.21
_chemical_name_systematic
; 
bis(acetylacetonato)bis(quinoline)nickel(II)
;
_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                97.15(1)
_cell_angle_beta                 106.68(1)
_cell_angle_gamma                94.686(9)
_cell_formula_units_Z            1
_cell_length_a                   7.9202(6)
_cell_length_b                   8.0496(6)
_cell_length_c                   10.246(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.90
_cell_measurement_theta_min      10.94
_cell_volume                     616.12(10)
_computing_cell_refinement       'Nonius CAD-4, 1998'
_computing_data_collection       'Nonius CAD-4, 1998'
_computing_data_reduction        'XCAD4 - CAD4'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'PARST, PLATON, WiGX'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       theta/2theta
_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  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2437
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0280
_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)+(0.0454P)²+0.1411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                2152
_reflns_number_total             2296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1743.cff
_cod_data_source_block           jzs-0106
_cod_original_cell_volume        616.12(9)
_cod_database_code               8101946
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.0000 0.0000 0.0000 0.03261(12) Uani 1 1 a d S . .
O1 O 0.20490(15) 0.15347(15) 0.13657(12) 0.0393(3) Uani 1 2 i d . . .
O2 O -0.15682(15) 0.18723(15) -0.00941(12) 0.0376(3) Uani 1 2 i d . . .
N N 0.10683(18) 0.07728(19) -0.16267(15) 0.0370(3) Uani 1 2 i d . . .
C6 C 0.2810(2) 0.0817(2) -0.1318(2) 0.0437(4) Uani 1 2 i d . . .
H6 H 0.3408 0.0439 -0.0509 0.052 Uiso 1 2 i calc R . .
C7 C 0.3817(2) 0.1398(3) -0.2133(2) 0.0495(5) Uani 1 2 i d . . .
H7 H 0.5041 0.1383 -0.1876 0.059 Uiso 1 2 i calc R . .
C8 C 0.2971(3) 0.1980(3) -0.3299(2) 0.0518(5) Uani 1 2 i d . . .
H8 H 0.3617 0.2400 -0.3840 0.062 Uiso 1 2 i calc R . .
C9 C 0.1109(3) 0.1950(2) -0.36952(19) 0.0419(4) Uani 1 2 i d . . .
C10 C 0.0136(3) 0.2508(3) -0.4918(2) 0.0547(5) Uani 1 2 i d . . .
H10 H 0.0736 0.2947 -0.5481 0.066 Uiso 1 2 i calc R . .
C11 C -0.1657(3) 0.2410(3) -0.5277(2) 0.0568(5) Uani 1 2 i d . . .
H11 H -0.2283 0.2777 -0.6083 0.068 Uiso 1 2 i calc R . .
C12 C -0.2571(3) 0.1751(3) -0.4428(2) 0.0486(5) Uani 1 2 i d . . .
H12 H -0.3804 0.1674 -0.4687 0.058 Uiso 1 2 i calc R . .
C13 C -0.1685(2) 0.1223(2) -0.32309(19) 0.0401(4) Uani 1 2 i d . . .
H13 H -0.2313 0.0802 -0.2678 0.048 Uiso 1 2 i calc R . .
C14 C 0.0186(2) 0.1314(2) -0.28321(17) 0.0348(4) Uani 1 2 i d . . .
C2 C 0.1946(2) 0.2975(2) 0.19515(17) 0.0358(4) Uani 1 2 i d . . .
C1 C 0.3640(3) 0.3845(3) 0.3011(2) 0.0555(5) Uani 1 2 i d . . .
H1A H 0.4208 0.3043 0.3553 0.083 Uiso 1 2 i calc R . .
H1B H 0.3363 0.4735 0.3602 0.083 Uiso 1 2 i calc R . .
H1C H 0.4423 0.4310 0.2551 0.083 Uiso 1 2 i calc R . .
C3 C 0.0443(3) 0.3818(2) 0.17165(19) 0.0438(4) Uani 1 2 i d . . .
H3 H 0.0537 0.4855 0.2264 0.053 Uiso 1 2 i calc R . .
C4 C -0.1196(2) 0.3237(2) 0.07272(17) 0.0351(4) Uani 1 2 i d . . .
C5 C -0.2668(3) 0.4340(3) 0.0615(2) 0.0552(5) Uani 1 2 i d . . .
H5A H -0.3150 0.4501 -0.0326 0.083 Uiso 1 2 i calc R . .
H5B H -0.2205 0.5414 0.1184 0.083 Uiso 1 2 i calc R . .
H5C H -0.3587 0.3806 0.0918 0.083 Uiso 1 2 i calc R . .
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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
O1 Ni O1 180 . 2 ?
O1 Ni O2 90.94(5) . . ?
O1 Ni O2 89.06(5) 2 . ?
O2 Ni O2 180 . 2 ?
O1 Ni N 87.08(5) . . ?
O1 Ni N 92.92(5) 2 . ?
O2 Ni N 93.14(5) . . ?
O2 Ni N 86.86(5) 2 . ?
O1 Ni N 92.92(5) . 2 ?
N Ni N 180 . 2 ?
C2 O1 Ni 125.03(11) . . ?
C4 O2 Ni 124.72(11) . . ?
C6 N C14 117.75(15) . . ?
C6 N Ni 113.39(12) . . ?
C14 N Ni 128.66(11) . . ?
N C6 C7 124.19(18) . . ?
C8 C7 C6 118.60(17) . . ?
C7 C8 C9 120.03(18) . . ?
C8 C9 C14 117.94(18) . . ?
C8 C9 C10 122.94(18) . . ?
C14 C9 C10 119.12(17) . . ?
C11 C10 C9 120.85(19) . . ?
C10 C11 C12 119.80(19) . . ?
C13 C12 C11 121.33(18) . . ?
C12 C13 C14 119.96(17) . . ?
N C14 C13 119.62(15) . . ?
N C14 C9 121.45(15) . . ?
C13 C14 C9 118.93(16) . . ?
O1 C2 C3 126.37(16) . . ?
O1 C2 C1 115.45(16) . . ?
C3 C2 C1 118.18(17) . . ?
C2 C3 C4 125.54(17) . . ?
O2 C4 C3 126.06(16) . . ?
O2 C4 C5 116.06(16) . . ?
C3 C4 C5 117.88(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni O1 2.0141(12) . ?
Ni O2 2.0240(11) . ?
Ni N 2.2051(14) . ?
O1 C2 1.258(2) . ?
O2 C4 1.256(2) . ?
N C6 1.320(2) . ?
N C14 1.376(2) . ?
C6 C7 1.403(3) . ?
C7 C8 1.351(3) . ?
C8 C9 1.410(3) . ?
C9 C14 1.415(2) . ?
C9 C10 1.417(3) . ?
C10 C11 1.354(3) . ?
C11 C12 1.405(3) . ?
C12 C13 1.365(3) . ?
C13 C14 1.413(2) . ?
C2 C3 1.395(3) . ?
C2 C1 1.513(2) . ?
C3 C4 1.400(3) . ?
C4 C5 1.509(2) . ?
