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#$Date: 2016-03-26 14:16:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180255 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114106.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_7114106
loop_
_publ_author_name
'Pérez, Julio'
'Riera, Lucía'
'Riera, Víctor'
'García-Granda, Santiago'
'García-Rodríguez, Esther'
'Miguel, Daniel'
_publ_section_title
;
 Molybdenum alkynyls as alkynyl transfer reagentsElectronic supplementary
 information (ESI) available: Experimental section and crystal data for 2
 and 3. See http://www.rsc.org/suppdata/cc/b1/b110864f/
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              384
_journal_paper_doi               10.1039/b110864f
_journal_year                    2002
_chemical_formula_sum            'C26 H18 Cl4 N6 Ni2'
_chemical_formula_weight         673.68
_chemical_name_common
;
Dinuclear 2-(2'-pyridyl)quinoxaline nickel(II) dichloride
;
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1937(19)
_cell_length_b                   14.854(4)
_cell_length_c                   10.577(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1286.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2860
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.909
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                1365
_reflns_number_total             2216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110864f.txt
_cod_data_source_block           compound_2
_cod_original_cell_volume        1286.4(6)
_cod_database_code               7114106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
Ni1 Ni 1.06125(12) 0.02111(6) 0.15941(9) 0.0484(3) Uani 1 1 d .
Cl1 Cl 1.3138(2) 0.05542(13) 0.24591(19) 0.0557(5) Uani 1 1 d .
Cl2 Cl 1.1614(3) -0.05804(14) -0.01791(17) 0.0582(6) Uani 1 1 d .
N1 N 0.9428(7) 0.0907(4) 0.2963(5) 0.0445(14) Uani 1 1 d .
N2 N 0.9741(8) -0.0828(4) 0.2588(5) 0.0482(15) Uani 1 1 d .
N3 N 0.7471(8) 0.1644(5) 0.4832(6) 0.0581(18) Uani 1 1 d .
C1 C 0.8556(9) 0.0383(5) 0.3694(6) 0.0455(17) Uani 1 1 d .
C2 C 0.7570(10) 0.0769(5) 0.4636(7) 0.056(2) Uani 1 1 d .
H2A H 0.6970 0.0386 0.5134 0.067 Uiso 1 1 calc R
C3 C 0.8420(10) 0.2178(5) 0.4119(7) 0.0502(19) Uani 1 1 d .
C4 C 0.8441(10) 0.3122(5) 0.4321(7) 0.058(2) Uani 1 1 d .
H4A H 0.7783 0.3372 0.4925 0.069 Uiso 1 1 calc R
C5 C 0.9398(10) 0.3659(5) 0.3650(7) 0.058(2) Uani 1 1 d .
H5A H 0.9418 0.4274 0.3811 0.069 Uiso 1 1 calc R
C6 C 1.0368(10) 0.3303(5) 0.2709(8) 0.059(2) Uani 1 1 d .
H6A H 1.1014 0.3687 0.2248 0.071 Uiso 1 1 calc R
C7 C 1.0381(10) 0.2391(5) 0.2455(7) 0.0520(19) Uani 1 1 d .
H7A H 1.1022 0.2159 0.1826 0.062 Uiso 1 1 calc R
C8 C 0.9398(9) 0.1819(5) 0.3171(6) 0.0452(17) Uani 1 1 d .
C9 C 0.8725(9) -0.0584(5) 0.3511(6) 0.0481(18) Uani 1 1 d .
C10 C 0.8010(10) -0.1233(5) 0.4266(7) 0.058(2) Uani 1 1 d .
H10A H 0.7337 -0.1062 0.4912 0.070 Uiso 1 1 calc R
C11 C 0.8315(11) -0.2132(5) 0.4042(8) 0.063(2) Uani 1 1 d .
H11A H 0.7834 -0.2575 0.4525 0.075 Uiso 1 1 calc R
C12 C 0.9336(10) -0.2363(5) 0.3098(8) 0.060(2) Uani 1 1 d .
H12A H 0.9564 -0.2965 0.2945 0.071 Uiso 1 1 calc R
C13 C 1.0023(10) -0.1704(5) 0.2379(7) 0.054(2) Uani 1 1 d .
H13A H 1.0698 -0.1870 0.1732 0.065 Uiso 1 1 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N2 Ni1 N1 80.2(2) . .
N2 Ni1 Cl1 107.22(18) . .
N1 Ni1 Cl1 92.94(18) . .
N2 Ni1 Cl2 103.08(19) . 3_755
N1 Ni1 Cl2 87.44(17) . 3_755
Cl1 Ni1 Cl2 149.32(8) . 3_755
N2 Ni1 Cl2 99.95(18) . .
N1 Ni1 Cl2 171.42(18) . .
Cl1 Ni1 Cl2 95.18(8) . .
Cl2 Ni1 Cl2 84.16(8) 3_755 .
Ni1 Cl2 Ni1 95.84(8) 3_755 .
C1 N1 C8 118.2(6) . .
C1 N1 Ni1 113.4(5) . .
C8 N1 Ni1 128.4(5) . .
C13 N2 C9 119.5(6) . .
C13 N2 Ni1 126.2(5) . .
C9 N2 Ni1 114.3(5) . .
C2 N3 C3 116.5(6) . .
N1 C1 C2 120.3(7) . .
N1 C1 C9 116.4(6) . .
C2 C1 C9 123.3(7) . .
N3 C2 C1 123.1(7) . .
N3 C3 C8 121.8(7) . .
N3 C3 C4 119.8(7) . .
C8 C3 C4 118.4(7) . .
C5 C4 C3 120.8(7) . .
C4 C5 C6 120.7(7) . .
C7 C6 C5 121.1(8) . .
C6 C7 C8 118.5(7) . .
N1 C8 C7 119.6(6) . .
N1 C8 C3 120.0(7) . .
C7 C8 C3 120.4(7) . .
N2 C9 C10 120.8(7) . .
N2 C9 C1 115.1(6) . .
C10 C9 C1 124.0(7) . .
C11 C10 C9 119.1(8) . .
C12 C11 C10 119.1(7) . .
C11 C12 C13 120.1(8) . .
N2 C13 C12 121.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.015(6) .
Ni1 N1 2.054(6) .
Ni1 Cl1 2.286(2) .
Ni1 Cl2 2.377(2) 3_755
Ni1 Cl2 2.387(2) .
Cl2 Ni1 2.377(2) 3_755
N1 C1 1.326(8) .
N1 C8 1.373(9) .
N2 C13 1.342(9) .
N2 C9 1.356(9) .
N3 C2 1.319(9) .
N3 C3 1.360(9) .
C1 C2 1.427(10) .
C1 C9 1.458(10) .
C3 C8 1.413(9) .
C3 C4 1.419(10) .
C4 C5 1.341(10) .
C5 C6 1.402(10) .
C6 C7 1.381(11) .
C7 C8 1.411(10) .
C9 C10 1.396(10) .
C10 C11 1.381(11) .
C11 C12 1.372(11) .
C12 C13 1.373(10) .
