#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:38:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015194.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_7015194
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_sum            'C17 H16 Cl2 N4 Zn'
_chemical_formula_weight         412.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2065(18)
_cell_length_b                   11.230(2)
_cell_length_c                   17.138(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    173(2)
_cell_volume                     1738.8(6)
_computing_cell_refinement       'Nonius Express'
_computing_data_collection       'Nonius Express'
_computing_data_reduction        MoleN
_computing_molecular_graphics    'Shelxtl NT 5.1'
_computing_publication_material  'Shelxtl NT 5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Mach3'
_diffrn_measurement_method       'theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7223
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.89
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.6256
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+1.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                2833
_reflns_number_total             3519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01339k.txt
_cod_data_source_block           ass14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1738.7(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.28087(3) 0.55696(2) 0.184481(14) 0.02104(9) Uani 1 1 d . . .
Cl2 Cl 0.33175(8) 0.74733(6) 0.14925(4) 0.03889(17) Uani 1 1 d . . .
Cl1 Cl 0.43724(6) 0.43522(6) 0.14117(4) 0.03266(15) Uani 1 1 d . . .
N11 N 0.3141(2) 0.57234(17) 0.30770(10) 0.0223(4) Uani 1 1 d . . .
C12 C 0.3494(3) 0.6783(2) 0.34170(14) 0.0275(5) Uani 1 1 d . . .
C13 C 0.3714(3) 0.6959(2) 0.42297(14) 0.0313(5) Uani 1 1 d . . .
C14 C 0.3542(3) 0.6011(3) 0.47067(14) 0.0310(5) Uani 1 1 d . . .
C15 C 0.3183(3) 0.4912(2) 0.43639(14) 0.0279(5) Uani 1 1 d . . .
C16 C 0.2994(2) 0.4789(2) 0.35504(12) 0.0221(4) Uani 1 1 d . . .
C17 C 0.2733(3) 0.3581(2) 0.31755(13) 0.0270(5) Uani 1 1 d . . .
H17A H 0.3690 0.3251 0.3094 0.032 Uiso 1 1 calc R . .
H17B H 0.2341 0.3045 0.3544 0.032 Uiso 1 1 calc R . .
N21 N 0.0591(2) 0.54883(17) 0.13644(11) 0.0220(4) Uani 1 1 d . . .
C22 C 0.0062(3) 0.6129(2) 0.07053(14) 0.0278(5) Uani 1 1 d . . .
C23 C -0.1416(3) 0.6153(2) 0.03612(15) 0.0316(5) Uani 1 1 d . . .
C24 C -0.2407(3) 0.5521(2) 0.07150(16) 0.0330(6) Uani 1 1 d . . .
C25 C -0.1875(3) 0.4864(2) 0.13863(15) 0.0289(5) Uani 1 1 d . . .
C26 C -0.0366(2) 0.4842(2) 0.16917(13) 0.0226(4) Uani 1 1 d . . .
N27 N 0.16959(19) 0.36031(17) 0.24117(10) 0.0209(4) Uani 1 1 d . . .
C27 C 0.0245(2) 0.4133(2) 0.24295(13) 0.0233(5) Uani 1 1 d . . .
C31 C 0.1655(2) 0.2564(2) 0.19518(13) 0.0222(4) Uani 1 1 d . . .
N32 N 0.0458(2) 0.24556(19) 0.13754(12) 0.0288(4) Uani 1 1 d . . .
C33 C 0.0357(3) 0.1486(2) 0.09193(15) 0.0335(6) Uani 1 1 d . . .
C34 C 0.1376(3) 0.0584(2) 0.10109(16) 0.0344(6) Uani 1 1 d . . .
C35 C 0.2610(3) 0.0704(3) 0.16127(17) 0.0359(6) Uani 1 1 d . . .
C36 C 0.2769(3) 0.1699(2) 0.20820(15) 0.0315(5) Uani 1 1 d . . .
H12 H 0.355(3) 0.738(2) 0.3075(15) 0.024(6) Uiso 1 1 d . . .
H24 H -0.339(3) 0.551(2) 0.0512(14) 0.022(6) Uiso 1 1 d . . .
H27B H -0.043(3) 0.353(2) 0.2516(14) 0.025(6) Uiso 1 1 d . . .
H33 H -0.050(4) 0.142(3) 0.0505(19) 0.050(9) Uiso 1 1 d . . .
H27A H 0.034(3) 0.468(2) 0.2840(15) 0.022(6) Uiso 1 1 d . . .
H34 H 0.124(3) -0.010(3) 0.0684(17) 0.044(8) Uiso 1 1 d . . .
H25 H -0.251(3) 0.443(2) 0.1650(15) 0.026(7) Uiso 1 1 d . . .
H13 H 0.396(3) 0.771(3) 0.4435(15) 0.030(7) Uiso 1 1 d . . .
H36 H 0.363(3) 0.178(3) 0.2482(16) 0.038(8) Uiso 1 1 d . . .
H15 H 0.306(3) 0.427(2) 0.4654(15) 0.021(6) Uiso 1 1 d . . .
H35 H 0.326(4) 0.011(3) 0.1711(19) 0.058(10) Uiso 1 1 d . . .
H23 H -0.170(3) 0.659(2) -0.0087(16) 0.030(7) Uiso 1 1 d . . .
H22 H 0.079(3) 0.658(2) 0.0476(16) 0.036(7) Uiso 1 1 d . . .
H14 H 0.367(3) 0.613(3) 0.5270(17) 0.041(8) Uiso 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'
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_
_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
N21 Zn1 N11 110.59(8) . . ?
N21 Zn1 Cl1 119.93(6) . . ?
N11 Zn1 Cl1 114.39(6) . . ?
N21 Zn1 Cl2 100.00(6) . . ?
N11 Zn1 Cl2 101.07(6) . . ?
Cl1 Zn1 Cl2 107.96(3) . . ?
C12 N11 C16 118.30(19) . . ?
C12 N11 Zn1 119.47(16) . . ?
C16 N11 Zn1 122.23(15) . . ?
N11 C12 C13 122.9(2) . . ?
C14 C13 C12 118.6(2) . . ?
C13 C14 C15 119.1(2) . . ?
C14 C15 C16 119.6(2) . . ?
N11 C16 C15 121.5(2) . . ?
N11 C16 C17 118.16(18) . . ?
C15 C16 C17 120.2(2) . . ?
N27 C17 C16 113.02(19) . . ?
C26 N21 C22 118.51(19) . . ?
C26 N21 Zn1 122.55(15) . . ?
C22 N21 Zn1 118.91(16) . . ?
N21 C22 C23 122.5(2) . . ?
C22 C23 C24 118.9(2) . . ?
C25 C24 C23 118.9(2) . . ?
C24 C25 C26 119.6(2) . . ?
N21 C26 C25 121.5(2) . . ?
N21 C26 C27 117.77(19) . . ?
C25 C26 C27 120.7(2) . . ?
C31 N27 C17 115.47(19) . . ?
C31 N27 C27 114.99(18) . . ?
C17 N27 C27 115.31(18) . . ?
N27 C27 C26 113.00(18) . . ?
N32 C31 C36 122.0(2) . . ?
N32 C31 N27 114.8(2) . . ?
C36 C31 N27 123.2(2) . . ?
C33 N32 C31 117.5(2) . . ?
N32 C33 C34 124.6(2) . . ?
C33 C34 C35 117.3(2) . . ?
C36 C35 C34 119.8(3) . . ?
C35 C36 C31 118.7(2) . . ?
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 N21 2.0513(19) . ?
Zn1 N11 2.0819(18) . ?
Zn1 Cl1 2.2143(7) . ?
Zn1 Cl2 2.2941(8) . ?
N11 C12 1.337(3) . ?
N11 C16 1.349(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.370(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.378(3) . ?
C16 C17 1.500(3) . ?
C17 N27 1.465(3) . ?
N21 C26 1.344(3) . ?
N21 C22 1.349(3) . ?
C22 C23 1.376(3) . ?
C23 C24 1.383(4) . ?
C24 C25 1.375(4) . ?
C25 C26 1.388(3) . ?
C26 C27 1.508(3) . ?
N27 C31 1.405(3) . ?
N27 C27 1.468(3) . ?
C31 N32 1.337(3) . ?
C31 C36 1.399(3) . ?
N32 C33 1.333(3) . ?
C33 C34 1.369(4) . ?
C34 C35 1.386(4) . ?
C35 C36 1.368(4) . ?
