#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015198.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_7015198
loop_
_publ_author_name
'Beitat, Alexander'
'Foxon, Simon P.'
'Brombach, Christoph-Cornelius'
'Hausmann, Heike'
'Heinemann, Frank W.'
'Hampel, Frank'
'Monkowius, Uwe'
'Hirtenlehner, Christa'
'Knör, Günther'
'Schindler, Siegfried'
_publ_section_title
;
 Syntheses, emission properties and intramolecular ligand exchange of
 zinc complexes with ligands belonging to the tmpa family.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5090
_journal_page_last               5101
_journal_paper_doi               10.1039/c0dt01339k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H14 Cl2 N4 Zn'
_chemical_formula_sum            'C16 H14 Cl2 N4 Zn'
_chemical_formula_weight         398.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.344(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2535(4)
_cell_length_b                   7.41240(10)
_cell_length_c                   29.1536(6)
_cell_measurement_reflns_used    151
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     3293.50(12)
_computing_cell_refinement       'EVALCCD (Bruker-Nonius, 2001)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2001)'
_computing_data_reduction        'EVALCCD (Bruker-Nonius, 2001)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
φ- and ω-rotations with 0.8 ° and 8 sec per frame
;
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            32273
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0359
_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)+(0.0353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                3978
_reflns_number_total             5707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01339k.txt
_cod_data_source_block           sf0202
_cod_original_cell_volume        3293.49(12)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.407309(14) 0.14894(3) 0.088316(7) 0.01360(6) Uani 1 1 d . A .
Cl1 Cl 0.29628(3) 0.28264(7) 0.123168(16) 0.02131(11) Uani 1 1 d . . .
Cl2 Cl 0.36806(3) 0.00040(7) 0.023793(15) 0.01720(10) Uani 1 1 d . . .
N10 N 0.59157(10) 0.0901(2) 0.14099(5) 0.0146(3) Uani 1 1 d . A .
C11 C 0.62849(11) 0.1908(2) 0.17723(6) 0.0135(4) Uani 1 1 d . . .
C12 C 0.59640(12) 0.1713(2) 0.22052(6) 0.0149(4) Uani 0.670(17) 1 d PD A 1
H12 H 0.5572(19) 0.085(4) 0.2275(10) 0.018 Uiso 0.670(17) 1 d PD A 1
N16A N 0.59640(12) 0.1713(2) 0.22052(6) 0.0149(4) Uani 0.330(17) 1 d P A 2
C13 C 0.63264(13) 0.2752(3) 0.25529(7) 0.0178(4) Uani 1 1 d . . .
H13 H 0.6094(13) 0.262(3) 0.2855(7) 0.021 Uiso 1 1 d . . .
C14 C 0.69845(13) 0.3971(3) 0.24737(7) 0.0201(4) Uani 1 1 d . A .
H14 H 0.7239(13) 0.468(3) 0.2698(7) 0.024 Uiso 1 1 d . . .
C15 C 0.72657(13) 0.4111(3) 0.20304(7) 0.0214(4) Uani 1 1 d . . .
H15 H 0.7713(14) 0.490(3) 0.1945(7) 0.026 Uiso 1 1 d . . .
N16 N 0.69282(11) 0.3077(2) 0.16784(6) 0.0190(4) Uani 0.670(17) 1 d P A 1
C12A C 0.69282(11) 0.3077(2) 0.16784(6) 0.0190(4) Uani 0.330(17) 1 d PD A 2
H12A H 0.705(4) 0.332(9) 0.1388(13) 0.023 Uiso 0.330(17) 1 d PD A 2
C20 C 0.61667(13) 0.1238(3) 0.09356(6) 0.0144(4) Uani 1 1 d . . .
H20A H 0.6801(14) 0.109(3) 0.0904(7) 0.017 Uiso 1 1 d . . .
H20B H 0.5912(12) 0.029(3) 0.0733(7) 0.017 Uiso 1 1 d . . .
C21 C 0.58701(12) 0.3057(2) 0.07589(6) 0.0133(4) Uani 1 1 d . A .
C22 C 0.64556(13) 0.4328(3) 0.06095(7) 0.0189(4) Uani 1 1 d . . .
H22 H 0.7058(14) 0.397(3) 0.0613(7) 0.023 Uiso 1 1 d . . .
C23 C 0.61573(14) 0.6005(3) 0.04641(7) 0.0210(4) Uani 1 1 d . A .
H23 H 0.6541(14) 0.685(3) 0.0383(7) 0.025 Uiso 1 1 d . . .
C24 C 0.52675(14) 0.6358(3) 0.04643(7) 0.0190(4) Uani 1 1 d . . .
H24 H 0.5045(13) 0.741(3) 0.0377(7) 0.023 Uiso 1 1 d . . .
C25 C 0.47086(13) 0.5023(3) 0.06087(6) 0.0160(4) Uani 1 1 d . A .
H25 H 0.4071(13) 0.517(3) 0.0613(7) 0.019 Uiso 1 1 d . . .
N26 N 0.49938(10) 0.3397(2) 0.07539(5) 0.0136(3) Uani 1 1 d . . .
C31 C 0.53807(12) -0.0601(3) 0.14973(6) 0.0158(4) Uani 1 1 d . . .
C32 C 0.56824(14) -0.2037(3) 0.17640(7) 0.0218(4) Uani 1 1 d . A .
H32 H 0.6273(15) -0.197(3) 0.1898(7) 0.026 Uiso 1 1 d . . .
C33 C 0.51253(14) -0.3457(3) 0.18419(7) 0.0228(4) Uani 1 1 d . . .
H33 H 0.5294(14) -0.435(3) 0.2006(7) 0.027 Uiso 1 1 d . . .
C34 C 0.42821(14) -0.3429(3) 0.16436(7) 0.0211(4) Uani 1 1 d . A .
H34 H 0.3908(13) -0.440(3) 0.1666(7) 0.025 Uiso 1 1 d . . .
C35 C 0.40374(14) -0.1988(3) 0.13731(7) 0.0208(4) Uani 1 1 d . . .
H35 H 0.3464(14) -0.203(3) 0.1216(7) 0.025 Uiso 1 1 d . . .
N36 N 0.45673(10) -0.0565(2) 0.13023(5) 0.0146(3) Uani 1 1 d . A .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.120
-1 0 0 0.070
0 1 0 0.120
0 -1 0 0.160
0 0 1 0.130
0 0 -1 0.120
0 -1 -4 0.150
0 -1 5 0.150
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
N26 Zn1 N36 112.42(6) . . ?
N26 Zn1 Cl2 110.37(4) . . ?
N36 Zn1 Cl2 102.24(4) . . ?
N26 Zn1 Cl1 108.43(5) . . ?
N36 Zn1 Cl1 108.70(4) . . ?
Cl2 Zn1 Cl1 114.651(19) . . ?
C11 N10 C31 120.31(14) . . ?
C11 N10 C20 120.60(15) . . ?
C31 N10 C20 118.63(15) . . ?
N16 C11 C12 122.85(17) . . ?
N16 C11 N10 117.78(16) . . ?
C12 C11 N10 119.34(16) . . ?
C13 C12 C11 118.04(17) . . ?
C13 C12 H12 118.8(18) . . ?
C11 C12 H12 122.8(19) . . ?
C12 C13 C14 121.26(18) . . ?
C12 C13 H13 117.6(13) . . ?
C14 C13 H13 121.1(13) . . ?
C13 C14 C15 117.55(19) . . ?
C13 C14 H14 123.3(13) . . ?
C15 C14 H14 119.1(13) . . ?
N16 C15 C14 122.61(19) . . ?
N16 C15 H15 114.0(13) . . ?
C14 C15 H15 123.3(13) . . ?
C11 N16 C15 117.68(17) . . ?
C11 N16 H12A 120(4) . . ?
C15 N16 H12A 121(4) . . ?
N10 C20 C21 112.80(15) . . ?
N10 C20 H20A 111.4(12) . . ?
C21 C20 H20A 110.5(12) . . ?
N10 C20 H20B 109.2(11) . . ?
C21 C20 H20B 109.2(11) . . ?
H20A C20 H20B 103.3(16) . . ?
N26 C21 C22 121.23(17) . . ?
N26 C21 C20 116.80(16) . . ?
C22 C21 C20 121.97(18) . . ?
C21 C22 C23 120.03(19) . . ?
C21 C22 H22 116.1(13) . . ?
C23 C22 H22 123.9(13) . . ?
C24 C23 C22 118.71(19) . . ?
C24 C23 H23 121.4(14) . . ?
C22 C23 H23 119.8(14) . . ?
C23 C24 C25 118.83(19) . . ?
C23 C24 H24 122.2(14) . . ?
C25 C24 H24 118.9(14) . . ?
N26 C25 C24 122.82(18) . . ?
N26 C25 H25 113.9(13) . . ?
C24 C25 H25 123.3(13) . . ?
C25 N26 C21 118.35(16) . . ?
C25 N26 Zn1 117.62(12) . . ?
C21 N26 Zn1 123.64(12) . . ?
N36 C31 C32 122.16(18) . . ?
N36 C31 N10 116.05(17) . . ?
C32 C31 N10 121.78(17) . . ?
C33 C32 C31 119.1(2) . . ?
C33 C32 H32 122.7(13) . . ?
C31 C32 H32 118.1(13) . . ?
C32 C33 C34 119.2(2) . . ?
C32 C33 H33 120.9(15) . . ?
C34 C33 H33 119.9(15) . . ?
C35 C34 C33 118.50(19) . . ?
C35 C34 H34 119.6(13) . . ?
C33 C34 H34 121.6(13) . . ?
N36 C35 C34 123.12(19) . . ?
N36 C35 H35 119.1(13) . . ?
C34 C35 H35 117.7(13) . . ?
C31 N36 C35 117.89(17) . . ?
C31 N36 Zn1 124.81(13) . . ?
C35 N36 Zn1 117.28(13) . . ?
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
Zn1 N26 2.0387(15) . ?
Zn1 N36 2.0745(16) . ?
Zn1 Cl2 2.2399(5) . ?
Zn1 Cl1 2.2413(5) . ?
N10 C11 1.394(2) . ?
N10 C31 1.409(2) . ?
N10 C20 1.471(2) . ?
C11 N16 1.346(2) . ?
C11 C12 1.380(2) . ?
C12 C13 1.371(3) . ?
C12 H12 0.90(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.97(2) . ?
C14 C15 1.382(3) . ?
C14 H14 0.91(2) . ?
C15 N16 1.365(3) . ?
C15 H15 0.94(2) . ?
N16 H12A 0.89(3) . ?
C20 C21 1.506(3) . ?
C20 H20A 0.98(2) . ?
C20 H20B 0.99(2) . ?
C21 N26 1.360(2) . ?
C21 C22 1.381(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.96(2) . ?
C23 C24 1.382(3) . ?
C23 H23 0.89(2) . ?
C24 C25 1.383(3) . ?
C24 H24 0.88(2) . ?
C25 N26 1.344(2) . ?
C25 H25 0.979(19) . ?
C31 N36 1.344(2) . ?
C31 C32 1.386(3) . ?
C32 C33 1.377(3) . ?
C32 H32 0.97(2) . ?
C33 C34 1.389(3) . ?
C33 H33 0.85(2) . ?
C34 C35 1.370(3) . ?
C34 H34 0.92(2) . ?
C35 N36 1.350(2) . ?
C35 H35 0.97(2) . ?
