#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001153.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_2001153
loop_
_publ_author_name
'Bonhôte, P.'
'Ferigo, M.'
'Stoeckli-Evans, H.'
'Marty, W.'
_publ_section_title
;
 Structures of 2,6-bis(aminomethyl)pyridine (bamp) complexes of FeII,
 NiII, ZnII, MnII, CoIII and CuII
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2102
_journal_page_last               2107
_journal_paper_doi               10.1107/S010827019300424X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H25.33 N6 O1.67 Cl2 Zn '
_chemical_formula_sum            'C14 H25.33 Cl2 N6 O1.67 Zn'
_chemical_formula_weight         440.67
_chemical_name_common            ZnBAMP
_chemical_name_systematic
;
 Bis(2,6-diaminomethylpyridine)Zn(II)Dichloride . 1.67Hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.010(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   16.5400(10)
_cell_length_b                   9.7090(10)
_cell_length_c                   36.607(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      10.0
_cell_volume                     5875.0(8)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe AED2 four-circle'
_diffrn_measurement_method       'ω/θ scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10350
_diffrn_reflns_reduction_process Lorentz-polorization
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.58
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'transparent pale yellow'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2751
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.37
_refine_ls_goodness_of_fit_obs   1.73
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5066
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0025F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.091
_refine_ls_wR_factor_obs         0.091
_reflns_number_observed          5066
_reflns_number_total             5175
_reflns_observed_criterion       'Inet > 3.5\s(Inet)'
_cod_data_source_file            mu1032.cif
_cod_data_source_block           mu1032_structure_3_of_6
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 38 times.

'_refine_ls_matrix_type' tag value
'full-matrix' was replaced with 'full' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0025F^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) +
0.0025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5878.2(8)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C14 H25.33 N6 O1.67 Cl2 Zn '
_cod_database_code               2001153
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2-z
1/2-x,y,-z
1/2+x,-y,z
-x,1/2+y,1/2-z
x,1/2-y,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Zn2 0.75000 0.85796(5) 0.50000 0.0367(3) Uani ? S Zn
N21 0.87559(16) 0.8417(3) 0.51049(7) 0.0368(12) Uani ? . N
N22 0.77598(19) 1.0215(3) 0.54176(8) 0.0437(14) Uani ? . N
N23 0.78967(19) 0.7135(3) 0.45761(9) 0.0480(15) Uani ? . N
C21 0.9119(2) 0.9218(4) 0.53560(9) 0.0432(17) Uani ? . C
C22 0.9958(3) 0.9136(5) 0.54295(11) 0.056(2) Uani ? . C
C23 1.0390(3) 0.8204(5) 0.52324(12) 0.061(2) Uani ? . C
C24 1.0013(3) 0.7359(4) 0.49788(12) 0.057(2) Uani ? . C
C25 0.9181(2) 0.7483(3) 0.49211(10) 0.0442(15) Uani ? . C
C26 0.8594(3) 1.0189(5) 0.55608(11) 0.054(2) Uani ? . C
C27 0.8692(3) 0.6572(4) 0.46627(13) 0.058(2) Uani ? . C
Zn1 1.081070(19) 0.55765(3) 0.325810(9) 0.0318(2) Uani ? . Zn
N1 0.97044(15) 0.5025(3) 0.34685(7) 0.0348(11) Uani ? . N
N2 0.99357(18) 0.7002(3) 0.29716(8) 0.0403(13) Uani ? . N
N3 1.11527(18) 0.3870(3) 0.36309(10) 0.0390(14) Uani ? . N
N4 1.19100(15) 0.6243(3) 0.30599(7) 0.0355(12) Uani ? . N
N5 1.0960(2) 0.4249(3) 0.27673(9) 0.0427(14) Uani ? . N
N6 1.11705(18) 0.7176(3) 0.36540(7) 0.0393(13) Uani ? . N
C1 0.90615(19) 0.5826(3) 0.34082(9) 0.0380(14) Uani ? . C
C2 0.8368(2) 0.5643(4) 0.35982(13) 0.0526(19) Uani ? . C
C3 0.8338(3) 0.4581(4) 0.38449(13) 0.057(2) Uani ? . C
C4 0.8996(3) 0.3742(4) 0.39068(11) 0.0537(19) Uani ? . C
C5 0.9681(2) 0.3997(3) 0.37107(9) 0.0398(14) Uani ? . C
C6 0.9151(2) 0.6966(4) 0.31301(11) 0.0463(17) Uani ? . C
C7 1.0438(2) 0.3132(4) 0.37461(12) 0.053(2) Uani ? . C
C8 1.2252(2) 0.5561(3) 0.27912(9) 0.0412(15) Uani ? . C
C9 1.3011(2) 0.5926(4) 0.26746(11) 0.0527(19) Uani ? . C
C10 1.3410(2) 0.7004(5) 0.28441(12) 0.062(2) Uani ? . C
C11 1.3049(2) 0.7711(4) 0.31254(11) 0.0517(17) Uani ? . C
C12 1.22900(19) 0.7307(3) 0.32267(10) 0.0400(14) Uani ? . C
C13 1.1776(3) 0.4360(4) 0.26271(11) 0.0534(19) Uani ? . C
C14 1.1842(3) 0.7988(4) 0.35196(13) 0.054(2) Uani ? . C
Cl1 0.96402(6) 0.93404(9) 0.71268(3) 0.0533(5) Uani ? . Cl
Cl2 0.15226(7) 0.54138(11) 0.44286(3) 0.0582(5) Uani ? . Cl
Cl3 1.17677(7) 0.06509(11) 0.61371(3) 0.0665(6) Uani ? . Cl
OW1 0.9943(2) 0.0455(3) 0.63248(11) 0.0654(18) Uani ? . O
OW2 0.7885(2) 0.8297(4) 0.68031(13) 0.073(2) Uani ? . O
OW3 0.75000 0.2125(6) 0.00000 0.142(7) Uani ? S O
H22 1.026(4) 0.990(7) 0.5612(18) 0.097(18) Uiso ? . H
H23 1.091(4) 0.817(7) 0.5284(18) 0.098(19) Uiso ? . H
H24 1.028(2) 0.660(4) 0.4833(11) 0.044(9) Uiso ? . H
H26A 0.878(4) 1.114(6) 0.5561(17) 0.086(17) Uiso ? . H
H26B 0.858(3) 0.979(6) 0.5821(17) 0.079(15) Uiso ? . H
H27A 0.866(3) 0.564(4) 0.4795(13) 0.056(12) Uiso ? . H
H27B 0.903(3) 0.639(5) 0.4437(14) 0.064(13) Uiso ? . H
H2 0.796(3) 0.620(4) 0.3584(12) 0.049(11) Uiso ? . H
H3 0.792(3) 0.448(5) 0.4031(16) 0.070(14) Uiso ? . H
H4 0.902(3) 0.309(5) 0.4078(15) 0.068(13) Uiso ? . H
H6A 0.871(3) 0.686(5) 0.2984(15) 0.070(14) Uiso ? . H
H6B 0.898(3) 0.789(5) 0.3243(12) 0.055(11) Uiso ? . H
H7A 1.056(3) 0.279(5) 0.3983(13) 0.060(12) Uiso ? . H
H7B 1.032(3) 0.232(5) 0.3594(14) 0.069(14) Uiso ? . H
H9 1.321(3) 0.547(4) 0.2482(15) 0.060(13) Uiso ? . H
H10 1.394(3) 0.716(5) 0.2753(15) 0.075(14) Uiso ? . H
H11 1.331(3) 0.854(5) 0.3241(14) 0.069(14) Uiso ? . H
H13A 1.180(4) 0.441(6) 0.2373(19) 0.10(2) Uiso ? . H
H13B 1.209(3) 0.348(6) 0.2696(15) 0.078(15) Uiso ? . H
H14A 1.214(4) 0.822(6) 0.3723(17) 0.088(18) Uiso ? . H
H14B 1.165(3) 0.872(5) 0.3439(14) 0.059(13) Uiso ? . H
H22A 0.739(3) 1.017(4) 0.5612(12) 0.044(9) Uiso ? . H
H22B 0.762(2) 1.100(4) 0.5333(11) 0.037(9) Uiso ? . H
H23A 0.794(3) 0.761(5) 0.4351(16) 0.070(14) Uiso ? . H
H23B 0.756(3) 0.651(6) 0.4593(15) 0.068(15) Uiso ? . H
H2A 1.009(3) 0.787(5) 0.2966(12) 0.050(11) Uiso ? . H
H2B 0.992(4) 0.678(6) 0.2781(18) 0.082(18) Uiso ? . H
H3A 1.155(3) 0.331(5) 0.3533(13) 0.056(11) Uiso ? . H
H3B 1.133(2) 0.404(3) 0.3798(11) 0.017(8) Uiso ? . H
H5A 1.081(3) 0.327(5) 0.2819(12) 0.057(11) Uiso ? . H
H5B 1.068(3) 0.449(4) 0.2612(14) 0.046(12) Uiso ? . H
H6A 1.080(3) 0.769(5) 0.3703(15) 0.070(15) Uiso ? . H
H6B 1.131(3) 0.670(5) 0.3894(13) 0.063(12) Uiso ? . H
HAW1 0.999(4) 0.023(6) 0.6533(19) 0.076(18) Uiso ? . H
HAW2 0.827(4) 0.873(6) 0.6860(17) 0.073(16) Uiso ? . H
HBW1 1.041(3) 0.043(5) 0.6253(15) 0.058(14) Uiso ? . H
HBW2 0.768(5) 0.861(8) 0.660(2) 0.11(3) Uiso ? . H
HOW3 0.750(4) 0.173(6) 0.0200(16) 0.073(16) Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B'
O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B'
Cl ? 0.132 0.159 'International Tables Vol. IV Table 2.2B'
Zn ? 0.222 1.431 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 2 0
0 0 18
6 0 4
-6 1 13
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N21 Zn2 N21a ? ? ? 171.40(10) no
N21 Zn2 N22 ? ? ? 76.33(11) no
N21 Zn2 N22a ? ? ? 110.05(11) no
N21 Zn2 N23 ? ? ? 76.39(11) no
N21 Zn2 N23a ? ? ? 98.05(11) no
N21a Zn2 N22 ? ? ? 110.05(11) no
N21a Zn2 N22a ? ? ? 76.33(11) no
N21a Zn2 N23 ? ? ? 98.05(11) no
N21a Zn2 N23a ? ? ? 76.39(11) no
N22 Zn2 N22a ? ? ? 89.47(12) no
N22 Zn2 N23 ? ? ? 151.26(12) no
N22 Zn2 N23a ? ? ? 91.46(12) no
N22a Zn2 N23 ? ? ? 91.46(12) no
N22a Zn2 N23a ? ? ? 151.26(12) no
N23 Zn2 N23a ? ? ? 101.15(13) no
Zn2 N21 C21 ? ? ? 120.1(2) ?
Zn2 N21 C25 ? ? ? 119.4(2) ?
C21 N21 C25 ? ? ? 120.5(3) ?
Zn2 N22 C26 ? ? ? 113.0(2) ?
Zn2 N23 C27 ? ? ? 112.1(2) ?
N21 C21 C22 ? ? ? 121.2(3) ?
N21 C21 C26 ? ? ? 117.1(3) ?
C22 C21 C26 ? ? ? 121.7(3) ?
C21 C22 C23 ? ? ? 117.7(4) ?
C22 C23 C24 ? ? ? 121.1(4) ?
C23 C24 C25 ? ? ? 118.4(4) ?
N21 C25 C24 ? ? ? 121.1(3) ?
N21 C25 C27 ? ? ? 115.5(3) ?
C24 C25 C27 ? ? ? 123.4(3) ?
N22 C26 C21 ? ? ? 112.9(3) ?
N23 C27 C25 ? ? ? 112.3(3) ?
N1 Zn1 N2 ? ? ? 76.66(10) no
N1 Zn1 N3 ? ? ? 77.76(10) no
N1 Zn1 N4 ? ? ? 176.69(10) no
N1 Zn1 N5 ? ? ? 105.85(11) no
N1 Zn1 N6 ? ? ? 99.19(10) no
N2 Zn1 N3 ? ? ? 154.38(11) no
N2 Zn1 N4 ? ? ? 101.73(10) no
N2 Zn1 N5 ? ? ? 93.90(12) no
N2 Zn1 N6 ? ? ? 91.61(11) no
N3 Zn1 N4 ? ? ? 103.89(10) no
N3 Zn1 N5 ? ? ? 91.77(13) no
N3 Zn1 N6 ? ? ? 93.74(12) no
N4 Zn1 N5 ? ? ? 77.07(11) no
N4 Zn1 N6 ? ? ? 77.90(11) no
N5 Zn1 N6 ? ? ? 154.97(12) no
Zn1 N1 C1 ? ? ? 119.8(2) ?
Zn1 N1 C5 ? ? ? 118.9(2) ?
C1 N1 C5 ? ? ? 120.3(3) ?
Zn1 N2 C6 ? ? ? 111.9(2) ?
Zn1 N3 C7 ? ? ? 110.8(2) ?
Zn1 N4 C8 ? ? ? 120.2(2) ?
Zn1 N4 C12 ? ? ? 118.7(2) ?
C8 N4 C12 ? ? ? 121.0(3) ?
Zn1 N5 C13 ? ? ? 111.7(2) ?
Zn1 N6 C14 ? ? ? 110.6(2) ?
N1 C1 C2 ? ? ? 121.2(3) ?
N1 C1 C6 ? ? ? 116.2(3) ?
C2 C1 C6 ? ? ? 122.5(3) ?
C1 C2 C3 ? ? ? 118.6(4) ?
C2 C3 C4 ? ? ? 120.5(4) ?
C3 C4 C5 ? ? ? 117.9(4) ?
N1 C5 C4 ? ? ? 121.4(3) ?
N1 C5 C7 ? ? ? 115.4(3) ?
C4 C5 C7 ? ? ? 123.2(3) ?
N2 C6 C1 ? ? ? 113.5(3) ?
N3 C7 C5 ? ? ? 112.4(3) ?
N4 C8 C9 ? ? ? 120.9(3) ?
N4 C8 C13 ? ? ? 116.6(3) ?
C9 C8 C13 ? ? ? 122.5(3) ?
C8 C9 C10 ? ? ? 118.8(4) ?
C9 C10 C11 ? ? ? 120.0(4) ?
C10 C11 C12 ? ? ? 118.5(4) ?
N4 C12 C11 ? ? ? 120.8(3) ?
N4 C12 C14 ? ? ? 115.7(3) ?
C11 C12 C14 ? ? ? 123.5(3) ?
N5 C13 C8 ? ? ? 112.9(3) ?
N6 C14 C12 ? ? ? 114.1(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn2 N21 ? ? 2.106(3) no
Zn2 N21a ? ? 2.106(3) no
Zn2 N22 ? ? 2.235(3) no
Zn2 N22a ? ? 2.235(3) no
Zn2 N23 ? ? 2.208(3) no
Zn2 N23a ? ? 2.208(3) no
N21 C21 ? ? 1.331(4) ?
N21 C25 ? ? 1.343(4) ?
N22 C26 ? ? 1.459(5) ?
N23 C27 ? ? 1.450(5) ?
C21 C22 ? ? 1.406(5) ?
C21 C26 ? ? 1.501(5) ?
C22 C23 ? ? 1.373(7) ?
C23 C24 ? ? 1.372(7) ?
C24 C25 ? ? 1.389(5) ?
C25 C27 ? ? 1.510(6) ?
Zn1 N1 ? ? 2.081(3) no
Zn1 N2 ? ? 2.237(3) no
Zn1 N3 ? ? 2.208(3) no
Zn1 N4 ? ? 2.085(3) no
Zn1 N5 ? ? 2.232(3) no
Zn1 N6 ? ? 2.192(3) no
N1 C1 ? ? 1.330(4) ?
N1 C5 ? ? 1.336(4) ?
N2 C6 ? ? 1.441(5) ?
N3 C7 ? ? 1.458(5) ?
N4 C8 ? ? 1.328(4) ?
N4 C12 ? ? 1.345(4) ?
N5 C13 ? ? 1.465(6) ?
N6 C14 ? ? 1.462(5) ?
C1 C2 ? ? 1.375(5) ?
C1 C6 ? ? 1.515(5) ?
C2 C3 ? ? 1.373(6) ?
C3 C4 ? ? 1.373(6) ?
C4 C5 ? ? 1.385(5) ?
C5 C7 ? ? 1.510(5) ?
C8 C9 ? ? 1.388(5) ?
C8 C13 ? ? 1.518(5) ?
C9 C10 ? ? 1.373(7) ?
C10 C11 ? ? 1.390(7) ?
C11 C12 ? ? 1.379(5) ?
C12 C14 ? ? 1.481(5) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
