#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/16/4341615.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_4341615
loop_
_publ_author_name
'Fritsch, Nico'
'Wick, Christian R.'
'Waidmann, Thomas'
'Dral, Pavlo O.'
'Tucher, Johannes'
'Heinemann, Frank W.'
'Shubina, Tatyana E.'
'Clark, Timothy'
'Burzlaff, Nicolai'
_publ_section_title
;
 Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum)
 Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141113134903008
_journal_paper_doi               10.1021/ic501435a
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H15 N2 O6 Zn1.50'
_chemical_formula_sum            'C11 H15 N2 O6 Zn1.5'
_chemical_formula_weight         369.3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2014-02-26T14:14:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                68.04(3)
_cell_angle_beta                 68.92(3)
_cell_angle_gamma                70.41(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5151(17)
_cell_length_b                   9.4623(19)
_cell_length_c                   10.267(2)
_cell_measurement_reflns_used    211
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_measurement_wavelength     0.71073
_cell_volume                     696.3(3)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 φ- and ω-rotations with 1.60 ° and 160 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10912
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         6.25
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0207P)²+0.4225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.049
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                2668
_reflns_number_total             2831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501435a_si_002.cif
_cod_data_source_block           compound6
_cod_original_cell_volume        696.3(2)
_cod_original_formula_sum        'C11 H15 N2 O6 Zn1.50'
_cod_database_code               4341615
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_calc_flag
_atom_site_refinement_flags
C1 C 0.55059(19) 0.42227(17) -0.27717(17) 0.0153(3) Uani 1 1 d .
C2 C 0.5214(2) 0.3136(2) -0.33768(19) 0.0227(3) Uani 1 1 d .
H2A H 0.494 0.2222 -0.2602 0.034 Uiso 1 1 calc R
H2B H 0.6244 0.283 -0.4096 0.034 Uiso 1 1 calc R
H2C H 0.4272 0.3662 -0.3818 0.034 Uiso 1 1 calc R
C3 C 0.9139(2) 0.4270(2) -0.13799(18) 0.0212(3) Uani 1 1 d .
C4 C 1.0775(3) 0.3145(3) -0.1055(3) 0.0503(7) Uani 1 1 d .
H4A H 1.1366 0.3647 -0.0779 0.075 Uiso 1 1 calc R
H4B H 1.151 0.283 -0.1907 0.075 Uiso 1 1 calc R
H4C H 1.0496 0.224 -0.027 0.075 Uiso 1 1 calc R
C5 C 0.5264(2) 0.84398(18) -0.14030(17) 0.0182(3) Uani 1 1 d .
C6 C 0.3579(2) 0.9202(2) -0.0541(2) 0.0286(4) Uani 1 1 d .
H6A H 0.3782 0.9848 -0.0114 0.043 Uiso 1 1 calc R
H6B H 0.3029 0.8411 0.0216 0.043 Uiso 1 1 calc R
H6C H 0.2843 0.9838 -0.1172 0.043 Uiso 1 1 calc R
C11 C 0.74429(19) 0.96610(18) -0.55457(16) 0.0145(3) Uani 1 1 d .
C12 C 0.9916(2) 0.7966(2) -0.56586(18) 0.0202(3) Uani 1 1 d .
H12 H 1.074 0.7025 -0.5511 0.024 Uiso 1 1 calc R
C13 C 1.0254(2) 0.9371(2) -0.65233(18) 0.0215(3) Uani 1 1 d .
H13 H 1.1335 0.9575 -0.7066 0.026 Uiso 1 1 calc R
C14 C 0.8441(2) 1.21167(19) -0.71987(19) 0.0240(3) Uani 1 1 d .
H14A H 0.793 1.2359 -0.7974 0.036 Uiso 1 1 calc R
H14B H 0.954 1.2396 -0.7595 0.036 Uiso 1 1 calc R
H14C H 0.7691 1.2697 -0.6523 0.036 Uiso 1 1 calc R
C15 C 0.56187(19) 1.03947(18) -0.52537(16) 0.0150(3) Uani 1 1 d .
H15 H 0.5287 1.1476 -0.5429 0.018 Uiso 1 1 calc R
N11 N 0.81594(16) 0.81458(15) -0.50306(14) 0.0162(3) Uani 1 1 d .
N12 N 0.86900(17) 1.04368(15) -0.64422(14) 0.0175(3) Uani 1 1 d .
O1 O 0.64487(15) 0.51597(13) -0.36666(12) 0.0213(2) Uani 1 1 d .
O2 O 0.48043(15) 0.41372(13) -0.14604(12) 0.0196(2) Uani 1 1 d .
O3 O 0.93413(15) 0.53320(14) -0.25837(13) 0.0247(3) Uani 1 1 d .
O4 O 0.77263(14) 0.40916(14) -0.04952(13) 0.0225(2) Uani 1 1 d .
O5 O 0.52630(14) 0.71718(12) -0.16487(11) 0.0154(2) Uani 1 1 d .
O6 O 0.65374(17) 0.89862(16) -0.19253(15) 0.0332(3) Uani 1 1 d .
Zn1 Zn 0.5 0.5 0 0.01324(7) Uani 1 2 d S
Zn2 Zn 0.72645(2) 0.657059(19) -0.319557(18) 0.01453(7) 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O2 C1 O1 125.94(14) . .
O2 C1 C2 117.95(14) . .
O1 C1 C2 116.11(14) . .
O4 C3 O3 125.22(15) . .
O4 C3 C4 119.40(16) . .
O3 C3 C4 115.37(15) . .
O6 C5 O5 121.16(15) . .
O6 C5 C6 123.19(15) . .
O5 C5 C6 115.51(14) . .
N11 C11 N12 109.83(14) . .
N11 C11 C15 126.57(14) . .
N12 C11 C15 123.57(14) . .
C13 C12 N11 109.37(14) . .
C12 C13 N12 106.53(14) . .
C15 C15 C11 123.57(18) 2_674 .
C11 N11 C12 106.31(13) . .
C11 N11 Zn2 129.43(11) . .
C12 N11 Zn2 120.00(11) . .
C11 N12 C13 107.94(13) . .
C11 N12 C14 126.72(14) . .
C13 N12 C14 125.33(14) . .
C1 O1 Zn2 126.32(10) . .
C1 O2 Zn1 135.68(10) . .
C3 O3 Zn2 116.41(11) . .
C3 O4 Zn1 145.59(11) . .
C5 O5 Zn2 113.08(10) . .
C5 O5 Zn1 124.26(10) . .
Zn2 O5 Zn1 103.92(6) . .
C5 O6 Zn2 73.87(10) . .
O2 Zn1 O2 180.00(5) 2_665 .
O2 Zn1 O4 91.25(5) 2_665 2_665
O2 Zn1 O4 88.75(5) . 2_665
O2 Zn1 O4 88.75(5) 2_665 .
O2 Zn1 O4 91.25(5) . .
O4 Zn1 O4 180 2_665 .
O2 Zn1 O5 89.90(5) 2_665 .
O2 Zn1 O5 90.10(5) . .
O4 Zn1 O5 88.09(6) 2_665 .
O4 Zn1 O5 91.91(6) . .
O2 Zn1 O5 90.10(5) 2_665 2_665
O2 Zn1 O5 89.90(5) . 2_665
O4 Zn1 O5 91.91(6) 2_665 2_665
O4 Zn1 O5 88.09(6) . 2_665
O5 Zn1 O5 180.00(4) . 2_665
O2 Zn1 Zn2 108.67(4) 2_665 .
O2 Zn1 Zn2 71.33(4) . .
O4 Zn1 Zn2 117.29(5) 2_665 .
O4 Zn1 Zn2 62.71(5) . .
O5 Zn1 Zn2 36.05(4) . .
O5 Zn1 Zn2 143.95(4) 2_665 .
O3 Zn2 O5 115.18(5) . .
O3 Zn2 O1 106.08(6) . .
O5 Zn2 O1 100.65(5) . .
O3 Zn2 N11 102.68(6) . .
O5 Zn2 N11 122.10(5) . .
O1 Zn2 N11 109.21(5) . .
O3 Zn2 O6 97.34(6) . .
O5 Zn2 O6 51.01(5) . .
O1 Zn2 O6 149.68(4) . .
N11 Zn2 O6 83.43(5) . .
O3 Zn2 Zn1 88.78(5) . .
O5 Zn2 Zn1 40.03(4) . .
O1 Zn2 Zn1 80.06(4) . .
N11 Zn2 Zn1 162.11(4) . .
O6 Zn2 Zn1 81.49(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.244(2) .
C1 O1 1.270(2) .
C1 C2 1.505(2) .
C3 O4 1.239(2) .
C3 O3 1.265(2) .
C3 C4 1.504(2) .
C5 O6 1.217(2) .
C5 O5 1.3154(19) .
C5 C6 1.494(2) .
C11 N11 1.336(2) .
C11 N12 1.352(2) .
C11 C15 1.443(2) .
C12 C13 1.353(2) .
C12 N11 1.378(2) .
C13 N12 1.371(2) .
C14 N12 1.464(2) .
C15 C15 1.335(3) 2_674
N11 Zn2 1.9952(16) .
O1 Zn2 1.9609(12) .
O2 Zn1 2.0320(12) .
O3 Zn2 1.9376(13) .
O4 Zn1 2.1275(13) .
O5 Zn2 1.9567(13) .
O5 Zn1 2.1384(14) .
O6 Zn2 2.8300(15) .
Zn1 O2 2.0320(11) 2_665
Zn1 O4 2.1275(13) 2_665
Zn1 O5 2.1384(14) 2_665
Zn1 Zn2 3.2272(14) .
