#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/51/2205165.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205165
loop_
_publ_author_name
'Sun, Yu-Xi'
_publ_section_title
Dichloro[N,N-dimethyl-N'-(pyridin-2-ylmethylidene)ethane-1,2-diamine]zinc(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m373
_journal_page_last               m374
_journal_paper_doi               10.1107/S1600536805002278
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn Cl2 (C10 H15 N3)]'
_chemical_formula_moiety         'C10 H15 Cl2 N3 Zn'
_chemical_formula_sum            'C10 H15 Cl2 N3 Zn'
_chemical_formula_weight         313.52
_chemical_name_systematic
;
Dichloro[N,N-dimethyl-N'-(pyridin-2-ylmethylidene)ethane-1,2-diamine]zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                100.180(10)
_cell_angle_beta                 101.950(10)
_cell_angle_gamma                100.860(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2980(10)
_cell_length_b                   8.0030(10)
_cell_length_c                   11.985(2)
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.079
_cell_measurement_theta_min      2.659
_cell_volume                     655.38(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       ω
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7557
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0288P)²+0.1151P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                2681
_reflns_number_total             2965
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6165.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        655.4(2)
_cod_database_code               2205165
_cod_database_fobs_code          2205165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Zn1 0.26688(3) 0.10910(3) 0.73769(2) 0.03830(9) Uani d . 1 Zn
Cl1 0.49548(9) 0.26199(9) 0.89921(5) 0.05831(18) Uani d . 1 Cl
Cl2 0.36120(9) -0.10011(8) 0.62632(5) 0.05117(16) Uani d . 1 Cl
N1 0.0966(3) -0.0714(3) 0.82166(16) 0.0432(4) Uani d . 1 N
N2 0.0004(3) 0.1791(3) 0.72480(16) 0.0429(4) Uani d . 1 N
N3 0.2829(3) 0.3093(2) 0.62513(17) 0.0429(4) Uani d . 1 N
C1 0.1505(4) -0.1942(3) 0.8726(2) 0.0518(6) Uani d . 1 C
H1 0.2737 -0.2117 0.8753 0.062 Uiso calc R 1 H
C2 0.0307(4) -0.2974(4) 0.9217(2) 0.0607(7) Uani d . 1 C
H2 0.0725 -0.3833 0.9563 0.073 Uiso calc R 1 H
C3 -0.1508(4) -0.2717(4) 0.9191(2) 0.0634(8) Uani d . 1 C
H3 -0.2342 -0.3405 0.9510 0.076 Uiso calc R 1 H
C4 -0.2067(4) -0.1424(4) 0.8684(2) 0.0588(7) Uani d . 1 C
H4 -0.3280 -0.1209 0.8667 0.071 Uiso calc R 1 H
C5 -0.0806(3) -0.0448(3) 0.8201(2) 0.0463(6) Uani d . 1 C
C6 -0.1241(3) 0.0983(3) 0.7669(2) 0.0492(6) Uani d . 1 C
H6 -0.2414 0.1290 0.7642 0.059 Uiso calc R 1 H
C7 -0.0266(4) 0.3251(3) 0.6705(2) 0.0530(6) Uani d . 1 C
H7A -0.0904 0.3994 0.7143 0.064 Uiso calc R 1 H
H7B -0.1056 0.2823 0.5910 0.064 Uiso calc R 1 H
C8 0.1702(4) 0.4266(3) 0.6706(2) 0.0536(6) Uani d . 1 C
H8A 0.1562 0.5114 0.6226 0.064 Uiso calc R 1 H
H8B 0.2379 0.4896 0.7498 0.064 Uiso calc R 1 H
C9 0.2021(4) 0.2323(4) 0.4995(2) 0.0572(7) Uani d . 1 C
H9A 0.0749 0.1614 0.4874 0.086 Uiso calc R 1 H
H9B 0.2827 0.1616 0.4713 0.086 Uiso calc R 1 H
H9C 0.1959 0.3239 0.4577 0.086 Uiso calc R 1 H
C10 0.4826(4) 0.4090(4) 0.6424(3) 0.0640(8) Uani d . 1 C
H10A 0.4814 0.5062 0.6055 0.096 Uiso calc R 1 H
H10B 0.5548 0.3346 0.6082 0.096 Uiso calc R 1 H
H10C 0.5413 0.4511 0.7246 0.096 Uiso calc R 1 H
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_publ_flag
N2 Zn1 N1 74.21(8) y
N2 Zn1 Cl2 132.12(6) y
N1 Zn1 Cl2 95.87(5) y
N2 Zn1 Cl1 113.73(6) y
N1 Zn1 Cl1 98.27(5) y
Cl2 Zn1 Cl1 114.03(3) y
N2 Zn1 N3 76.82(7) y
N1 Zn1 N3 150.29(7) y
Cl2 Zn1 N3 98.64(5) y
Cl1 Zn1 N3 99.26(5) y
C1 N1 C5 118.3(2) ?
C1 N1 Zn1 128.13(16) ?
C5 N1 Zn1 113.54(16) ?
C6 N2 C7 123.3(2) ?
C6 N2 Zn1 119.21(17) ?
C7 N2 Zn1 117.42(14) ?
C8 N3 C9 111.4(2) ?
C8 N3 C10 109.2(2) ?
C9 N3 C10 108.5(2) ?
C8 N3 Zn1 102.61(14) ?
C9 N3 Zn1 113.25(15) ?
C10 N3 Zn1 111.82(15) ?
N1 C1 C2 122.4(3) ?
N1 C1 H1 118.8 ?
C2 C1 H1 118.8 ?
C3 C2 C1 119.3(3) ?
C3 C2 H2 120.4 ?
C1 C2 H2 120.4 ?
C4 C3 C2 118.7(2) ?
C4 C3 H3 120.6 ?
C2 C3 H3 120.6 ?
C3 C4 C5 119.1(3) ?
C3 C4 H4 120.5 ?
C5 C4 H4 120.5 ?
N1 C5 C4 122.2(3) ?
N1 C5 C6 114.4(2) ?
C4 C5 C6 123.4(2) ?
N2 C6 C5 118.6(2) ?
N2 C6 H6 120.7 ?
C5 C6 H6 120.7 ?
N2 C7 C8 107.59(19) ?
N2 C7 H7A 110.2 ?
C8 C7 H7A 110.2 ?
N2 C7 H7B 110.2 ?
C8 C7 H7B 110.2 ?
H7A C7 H7B 108.5 ?
N3 C8 C7 110.8(2) ?
N3 C8 H8A 109.5 ?
C7 C8 H8A 109.5 ?
N3 C8 H8B 109.5 ?
C7 C8 H8B 109.5 ?
H8A C8 H8B 108.1 ?
N3 C9 H9A 109.5 ?
N3 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
N3 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
N3 C10 H10A 109.5 ?
N3 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
N3 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N2 2.106(2) y
Zn1 N1 2.236(2) y
Zn1 Cl2 2.2550(10) y
Zn1 Cl1 2.2550(10) y
Zn1 N3 2.271(2) y
N1 C1 1.324(3) ?
N1 C5 1.346(3) ?
N2 C6 1.258(3) y
N2 C7 1.460(3) y
N3 C8 1.467(3) ?
N3 C9 1.470(3) ?
N3 C10 1.477(3) ?
C1 C2 1.381(3) ?
C1 H1 0.9300 ?
C2 C3 1.373(4) ?
C2 H2 0.9300 ?
C3 C4 1.373(4) ?
C3 H3 0.9300 ?
C4 C5 1.379(3) ?
C4 H4 0.9300 ?
C5 C6 1.460(4) ?
C6 H6 0.9300 ?
C7 C8 1.511(4) ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 H9A 0.9600 ?
C9 H9B 0.9600 ?
C9 H9C 0.9600 ?
C10 H10A 0.9600 ?
C10 H10B 0.9600 ?
C10 H10C 0.9600 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N2 Zn1 N1 C1 -178.2(2)
Cl2 Zn1 N1 C1 49.6(2)
Cl1 Zn1 N1 C1 -65.7(2)
N3 Zn1 N1 C1 168.62(18)
N2 Zn1 N1 C5 0.45(15)
Cl2 Zn1 N1 C5 -131.74(15)
Cl1 Zn1 N1 C5 112.88(15)
N3 Zn1 N1 C5 -12.8(2)
N1 Zn1 N2 C6 0.75(18)
Cl2 Zn1 N2 C6 84.29(19)
Cl1 Zn1 N2 C6 -91.48(18)
N3 Zn1 N2 C6 174.1(2)
N1 Zn1 N2 C7 178.49(18)
Cl2 Zn1 N2 C7 -97.97(17)
Cl1 Zn1 N2 C7 86.26(17)
N3 Zn1 N2 C7 -8.18(16)
N2 Zn1 N3 C8 32.23(14)
N1 Zn1 N3 C8 45.3(2)
Cl2 Zn1 N3 C8 163.62(14)
Cl1 Zn1 N3 C8 -80.15(14)
N2 Zn1 N3 C9 -87.95(16)
N1 Zn1 N3 C9 -74.9(2)
Cl2 Zn1 N3 C9 43.44(16)
Cl1 Zn1 N3 C9 159.67(15)
N2 Zn1 N3 C10 149.09(18)
N1 Zn1 N3 C10 162.13(17)
Cl2 Zn1 N3 C10 -79.52(17)
Cl1 Zn1 N3 C10 36.71(17)
C5 N1 C1 C2 1.3(4)
Zn1 N1 C1 C2 179.86(18)
N1 C1 C2 C3 -0.6(4)
C1 C2 C3 C4 -0.7(4)
C2 C3 C4 C5 1.1(4)
C1 N1 C5 C4 -0.8(3)
Zn1 N1 C5 C4 -179.55(19)
C1 N1 C5 C6 177.4(2)
Zn1 N1 C5 C6 -1.4(2)
C3 C4 C5 N1 -0.5(4)
C3 C4 C5 C6 -178.4(2)
C7 N2 C6 C5 -179.4(2)
Zn1 N2 C6 C5 -1.8(3)
N1 C5 C6 N2 2.2(3)
C4 C5 C6 N2 -179.7(2)
C6 N2 C7 C8 160.0(2)
Zn1 N2 C7 C8 -17.6(3)
C9 N3 C8 C7 68.3(3)
C10 N3 C8 C7 -171.9(2)
Zn1 N3 C8 C7 -53.2(2)
N2 C7 C8 N3 48.8(3)
