#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010056.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_2010056
loop_
_publ_author_name
'Marzotto, A.'
'Clemente, D.A.'
'Valle, G.'
_publ_section_title
;
 Racemic chloro[tris(2-aminoethyl)amine]zinc(II) chloride trihydrate,
 [ZnCl(C₆H₁₈N₄)]Cl.3H₂O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1451
_journal_page_last               1456
_journal_paper_doi               10.1107/S0108270193012739
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Zn Cl (C6 H18 N4 )]  Cl , 3H2 O'
_chemical_formula_sum            'C6 H24 Cl2 N4 O3 Zn'
_chemical_formula_weight         336.56
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 96.80(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.556(3)
_cell_length_b                   7.682(2)
_cell_length_c                   12.384(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      8.9
_cell_volume                     1469.5(5)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .146
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3686
_diffrn_reflns_theta_max         28.005
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.078
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.8
_refine_diff_density_min         -0.8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.697
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3042
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.30
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.006960F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          3042
_reflns_number_total             3538
_reflns_observed_criterion       F~o~>7\s(F~o~)
_cod_data_source_file            na1043.cif
_cod_data_source_block           na1043_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.006960F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.006960F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C6 H24 Cl2 N4 O3 Zn1'
_cod_database_code               2010056
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn .869430(10) -.03581(3) .81700(2) .02860(10)
Cl(1) .91245(4) .22512(7) .90761(5) .0442(2)
Cl(2) 1.11714(4) .37023(9) .64021(5) .0496(2)
N(10) .83210(10) -.2941(2) .73650(10) .0312(4)
N(11) .82910(10) .0529(2) .6619(2) .0364(5)
N(12) .77110(10) -.1071(3) .9077(2) .0403(6)
N(13) .98660(10) -.1606(2) .84190(10) .0342(5)
C(9) .8295(2) -.0910(3) .5835(2) .0410(7)
C(10) .7887(2) -.2515(3) .6277(2) .0397(6)
C(11) .77470(10) -.3803(3) .8058(2) .0406(7)
C(12) .71720(10) -.2471(3) .8518(2) .0422(7)
C(13) .91360(10) -.3903(3) .7318(2) .0365(6)
C(14) .97670(10) -.3501(3) .8307(2) .0370(6)
O(1)W 1.0719(2) -.2927(3) .4858(2) .0578(7)
O(2)W 1.0627(2) -.0388(3) .6519(2) .0690(10)
O(3)W .8745(2) -.2676(4) 1.1046(2) .0770(10)
H(1)N11 .790(3) .088(6) .666(3) ?
H(2)N11 .854(2) .139(4) .643(3) ?
H(1)N12 .800(2) -.155(4) .968(3) ?
H(2)N12 .739(3) -.020(5) .911(3) ?
H(1)N13 1.017(2) -.115(3) .789(2) ?
H(2)N13 1.010(3) -.145(5) .905(3) ?
H(1)C9 .893(2) -.117(4) .571(2) ?
H(2)C9 .806(2) -.061(4) .516(2) ?
H(1)C10 .732(2) -.226(4) .641(3) ?
H(2)C10 .785(2) -.349(4) .582(3) ?
H(1)C11 .745(2) -.480(4) .770(3) ?
H(2)C11 .811(2) -.441(4) .865(2) ?
H(1)C12 .673(2) -.196(4) .797(2) ?
H(2)C12 .679(2) -.304(3) .901(2) ?
H(1)C13 .913(3) -.509(6) .731(3) ?
H(2)C13 .935(2) -.358(3) .667(2) ?
H(1)C14 1.025(2) -.389(4) .821(3) ?
H(2)C14 .953(2) -.398(4) .895(2) ?
H(1)O1W 1.026(2) -.318(4) .443(3) ?
H(2)O1W 1.087(2) -.380(5) .521(3) ?
H(1)O2W 1.064(2) -.098(5) .608(3) ?
H(2)O2W 1.080(2) .069(6) .639(3) ?
H(1)O3W .942(3) -.258(6) 1.106(4) ?
H(2)O3W .877(3) -.299(6) 1.159(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
N(12) Zn N(13) 119.62(9) yes
N(11) Zn N(12) 115.40(10) yes
N(10) Zn N(12) 80.80(9) yes
Cl(1) Zn N(13) 97.41(8) yes
Cl(1) Zn N(11) 101.55(6) yes
Zn N(10) C(13) 106.2(2) yes
Zn N(10) C(10) 105.90(10) yes
C(10) N(10) C(13) 112.3(2) yes
Zn N(11) C(9) 109.90(10) yes
Zn N(13) C(14) 111.6(2) yes
N(10) C(10) C(9) 110.2(2) yes
N(12) C(12) C(11) 109.8(3) yes
N(13) C(14) C(13) 109.3(2) yes
N(11) Zn N(13) 117.50(10) yes
N(10) Zn N(13) 80.42(9) yes
N(10) Zn N(11) 81.13(7) yes
Cl(1) Zn N(12) 98.79(7) yes
Cl(1) Zn N(10) 177.15(6) yes
Zn N(10) C(11) 106.30(10) yes
C(11) N(10) C(13) 112.5(2) yes
C(10) N(10) C(11) 113.0(2) yes
Zn N(12) C(12) 110.5(2) yes
N(11) C(9) C(10) 109.7(2) yes
N(10) C(11) C(12) 110.0(2) yes
N(10) C(13) C(14) 110.2(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn Cl(1) 2.3552(8) yes
Zn N(11) 2.064(2) yes
Zn N(13) 2.050(2) yes
N(10) C(11) 1.468(3) yes
N(11) C(9) 1.472(3) yes
N(13) C(14) 1.469(3) yes
C(11) C(12) 1.514(4) yes
Zn N(10) 2.265(2) yes
Zn N(12) 2.076(3) yes
N(10) C(10) 1.471(3) yes
N(10) C(13) 1.475(3) yes
N(12) C(12) 1.484(3) yes
C(9) C(10) 1.518(3) yes
C(13) C(14) 1.508(3) yes
