#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015149.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_7015149
loop_
_publ_author_name
'Bulak, Ece'
'Varnali, Tereza'
'Schwederski, Brigitte'
'Sarkar, Biprajit'
'Hartenbach, Ingo'
'Fiedler, Jan'
'Kaim, Wolfgang'
_publ_section_title
;
 2,3-Bis(1-methylimidazol-2-yl)quinoxaline (bmiq), a new ligand with
 decoupled electron transfer and metal coordination sites: the very
 different redox behaviour of isoelectronic complexes with [PtCl2] and
 [AuCl2]+.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2757
_journal_page_last               2763
_journal_paper_doi               10.1039/c0dt01282c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C16 H14 N6'
_chemical_formula_weight         290.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 105.664(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0875(5)
_cell_length_b                   10.3843(7)
_cell_length_c                   14.7640(8)
_cell_measurement_reflns_used    14628
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.02
_cell_volume                     1341.50(14)
_computing_cell_refinement       'DENZO (W. Minor & Z. Otwinowski)'
_computing_data_collection       'Nonius Collect software'
_computing_data_reduction
'DENZO & SCALEPACK (W. Minor & Z. Otwinowski)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'four-circle, ccd detector'
_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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10900
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         5.59
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_correction_T_min  0.7316
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-Shape (Stoe & Cie), HABITUS (W. Herrendorf)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath-shaped
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0653P)²+1.1386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                2420
_reflns_number_total             3226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01282c.txt
_cod_data_source_block           c:\crystal\x-red32\ebokt07
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7015149
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.1808(2) 0.99498(19) 0.33267(12) 0.0178(4) Uani 1 1 d . . .
N2 N 1.01346(19) 0.87573(18) 0.38089(11) 0.0150(4) Uani 1 1 d . . .
C1 C 1.0546(2) 0.9258(2) 0.30585(13) 0.0136(4) Uani 1 1 d . . .
C2 C 1.1204(2) 0.9174(2) 0.46007(14) 0.0175(4) Uani 1 1 d . . .
H2 H 1.114(3) 0.893(3) 0.5230(19) 0.022(7) Uiso 1 1 d . . .
C3 C 1.2219(2) 0.9899(2) 0.42946(15) 0.0191(5) Uani 1 1 d . . .
H3 H 1.311(4) 1.035(3) 0.469(2) 0.036(8) Uiso 1 1 d . . .
C4 C 0.8856(2) 0.7914(2) 0.38175(15) 0.0182(5) Uani 1 1 d . . .
H4A H 0.918(3) 0.725(3) 0.4263(17) 0.013(6) Uiso 1 1 d . . .
H4B H 0.811(3) 0.842(3) 0.3967(18) 0.019(6) Uiso 1 1 d . . .
H4C H 0.844(3) 0.751(3) 0.3189(19) 0.024(7) Uiso 1 1 d . . .
C5 C 0.9710(2) 0.9072(2) 0.20549(14) 0.0142(4) Uani 1 1 d . . .
N3 N 0.7569(2) 1.06618(19) 0.29531(12) 0.0171(4) Uani 1 1 d . . .
N4 N 0.56699(19) 0.94022(19) 0.21606(12) 0.0155(4) Uani 1 1 d . . .
C6 C 0.7148(2) 0.9789(2) 0.22767(14) 0.0140(4) Uani 1 1 d . . .
C7 C 0.6298(2) 1.0837(2) 0.32801(15) 0.0186(5) Uani 1 1 d . . .
H7 H 0.636(3) 1.139(3) 0.380(2) 0.031(8) Uiso 1 1 d . . .
C8 C 0.5123(2) 1.0074(2) 0.28068(14) 0.0185(5) Uani 1 1 d . . .
H8 H 0.410(3) 0.997(3) 0.2875(19) 0.029(7) Uiso 1 1 d . . .
C9 C 0.4799(3) 0.8409(2) 0.15339(16) 0.0211(5) Uani 1 1 d . . .
H9A H 0.533(3) 0.760(3) 0.1595(17) 0.013(6) Uiso 1 1 d . . .
H9B H 0.384(4) 0.824(3) 0.172(2) 0.030(8) Uiso 1 1 d . . .
H9C H 0.453(3) 0.870(3) 0.0902(19) 0.021(7) Uiso 1 1 d . . .
C10 C 0.8102(2) 0.9322(2) 0.16843(14) 0.0141(4) Uani 1 1 d . . .
N5 N 0.74019(19) 0.91844(18) 0.07805(12) 0.0151(4) Uani 1 1 d . . .
N6 N 1.05589(19) 0.86884(18) 0.15039(12) 0.0147(4) Uani 1 1 d . . .
C11 C 0.8259(2) 0.8794(2) 0.02044(13) 0.0141(4) Uani 1 1 d . . .
C12 C 0.7563(2) 0.8652(2) -0.07700(14) 0.0162(4) Uani 1 1 d . . .
H12 H 0.647(3) 0.889(3) -0.0985(19) 0.027(7) Uiso 1 1 d . . .
C13 C 0.8404(2) 0.8260(2) -0.13575(15) 0.0178(4) Uani 1 1 d . . .
H13 H 0.794(3) 0.812(3) -0.2037(18) 0.019(6) Uiso 1 1 d . . .
C15 C 1.0697(2) 0.8138(2) -0.00539(15) 0.0177(4) Uani 1 1 d . . .
H15 H 1.180(4) 0.796(3) 0.019(2) 0.031(8) Uiso 1 1 d . . .
C14 C 0.9988(2) 0.7995(2) -0.09953(15) 0.0183(5) Uani 1 1 d . . .
H14 H 1.052(3) 0.765(3) -0.1393(19) 0.025(7) Uiso 1 1 d . . .
C16 C 0.9848(2) 0.8550(2) 0.05669(14) 0.0140(4) Uani 1 1 d . . .
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'
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
C1 N1 C3 105.09(18) . . ?
C1 N2 C2 106.59(17) . . ?
C1 N2 C4 129.03(17) . . ?
C2 N2 C4 124.36(18) . . ?
N1 C1 N2 111.72(17) . . ?
N1 C1 C5 122.62(18) . . ?
N2 C1 C5 125.66(18) . . ?
C3 C2 N2 106.22(18) . . ?
C2 C3 N1 110.38(19) . . ?
N6 C5 C10 121.37(18) . . ?
N6 C5 C1 115.26(17) . . ?
C10 C5 C1 123.34(18) . . ?
C6 N3 C7 104.79(17) . . ?
C6 N4 C8 106.86(18) . . ?
C6 N4 C9 129.05(18) . . ?
C8 N4 C9 123.97(18) . . ?
N3 C6 N4 111.64(18) . . ?
N3 C6 C10 125.24(18) . . ?
N4 C6 C10 123.06(18) . . ?
C8 C7 N3 111.04(19) . . ?
C7 C8 N4 105.68(18) . . ?
N5 C10 C5 121.83(19) . . ?
N5 C10 C6 115.80(17) . . ?
C5 C10 C6 122.33(18) . . ?
C10 N5 C11 117.52(17) . . ?
C5 N6 C16 117.30(17) . . ?
N5 C11 C12 119.53(18) . . ?
N5 C11 C16 120.85(17) . . ?
C12 C11 C16 119.61(18) . . ?
C13 C12 C11 120.33(19) . . ?
C12 C13 C14 120.21(19) . . ?
C14 C15 C16 119.9(2) . . ?
C15 C14 C13 120.8(2) . . ?
N6 C16 C15 119.73(18) . . ?
N6 C16 C11 121.13(18) . . ?
C15 C16 C11 119.14(18) . . ?
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
N1 C1 1.321(3) . ?
N1 C3 1.377(3) . ?
N2 C1 1.364(3) . ?
N2 C2 1.373(3) . ?
N2 C4 1.458(3) . ?
C1 C5 1.484(3) . ?
C2 C3 1.359(3) . ?
C5 N6 1.324(3) . ?
C5 C10 1.439(3) . ?
N3 C6 1.326(3) . ?
N3 C7 1.378(3) . ?
N4 C6 1.368(2) . ?
N4 C8 1.378(3) . ?
N4 C9 1.466(3) . ?
C6 C10 1.470(3) . ?
C7 C8 1.361(3) . ?
C10 N5 1.322(3) . ?
N5 C11 1.361(3) . ?
N6 C16 1.367(2) . ?
C11 C12 1.414(3) . ?
C11 C16 1.421(3) . ?
C12 C13 1.364(3) . ?
C13 C14 1.420(3) . ?
C15 C14 1.373(3) . ?
C15 C16 1.414(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26944263
