#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/05/2230535.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_2230535
loop_
_publ_author_name
'Jia, Fei'
'Kou, Fan'
'Liu, Bin'
'Jia, Bei-Bei'
'Wu, Hui-Lu'
_publ_section_title
;
 Bis(nitrato-κO)(3-oxapentane-1,5-diamine-κ³N,O,N')zinc(II)
;
_journal_coeditor_code           XU5211
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m764
_journal_paper_doi               10.1107/S1600536811018010
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (N O3)2 (C4 H12 N2 O)]'
_chemical_formula_moiety         'C4 H12 N4 O7 Zn'
_chemical_formula_sum            'C4 H12 N4 O7 Zn'
_chemical_formula_weight         293.55
_chemical_name_systematic
;
Bis(nitrato-κO)(3-oxapentane-1,5-diamine-
κ³N,O,N')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
_cell_angle_alpha                103.97(2)
_cell_angle_beta                 101.90(2)
_cell_angle_gamma                115.879(18)
_cell_formula_units_Z            2
_cell_length_a                   8.031(19)
_cell_length_b                   8.034(19)
_cell_length_c                   9.55(2)
_cell_measurement_reflns_used    1744
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.35
_cell_volume                     503(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2969
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.5654
_exptl_absorpt_correction_T_min  0.5239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0264
_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)+(0.0269P)²+0.3287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                1543
_reflns_number_total             1712
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5211.cif
_cod_data_source_block           I
_cod_database_code               2230535
_cod_database_fobs_code          2230535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1984(4) 0.4429(4) 0.1842(4) 0.0421(7) Uani d . 1 1 . .
H H4A 0.0585 0.3840 0.1683 0.050 Uiso calc R 1 1 . .
H H4B 0.2276 0.3362 0.1631 0.050 Uiso calc R 1 1 . .
C C2 0.2448(4) 0.5479(4) 0.0773(3) 0.0408(7) Uani d . 1 1 . .
H H3C 0.1756 0.4536 -0.0289 0.049 Uiso calc R 1 1 . .
H H3D 0.2044 0.6464 0.0907 0.049 Uiso calc R 1 1 . .
C C3 0.5347(5) 0.8083(5) 0.0668(4) 0.0447(8) Uani d . 1 1 . .
H H1A 0.4661 0.8816 0.0797 0.054 Uiso calc R 1 1 . .
H H1B 0.5209 0.7623 -0.0409 0.054 Uiso calc R 1 1 . .
C C4 0.7451(5) 0.9362(5) 0.1657(4) 0.0443(8) Uani d . 1 1 . .
H H2C 0.8153 0.8670 0.1428 0.053 Uiso calc R 1 1 . .
H H2D 0.8031 1.0575 0.1449 0.053 Uiso calc R 1 1 . .
N N1 0.3161(3) 0.5833(4) 0.3447(3) 0.0354(5) Uani d . 1 1 . .
H H3A 0.3025 0.5149 0.4077 0.043 Uiso calc R 1 1 . .
H H3B 0.2702 0.6660 0.3699 0.043 Uiso calc R 1 1 . .
N N2 0.7660(3) 0.9873(3) 0.3291(3) 0.0350(5) Uani d . 1 1 . .
H H2A 0.7262 1.0754 0.3551 0.042 Uiso calc R 1 1 . .
H H2B 0.8947 1.0466 0.3874 0.042 Uiso calc R 1 1 . .
N N3 0.8109(4) 0.5303(3) 0.3367(3) 0.0344(5) Uani d . 1 1 . .
N N4 0.7273(4) 0.9449(3) 0.6934(3) 0.0351(6) Uani d . 1 1 . .
O O1 0.4541(3) 0.6427(3) 0.1137(2) 0.0370(5) Uani d . 1 1 . .
O O2 0.6435(3) 0.5019(3) 0.3413(2) 0.0425(5) Uani d . 1 1 . .
O O3 0.9375(3) 0.6943(3) 0.3458(3) 0.0538(6) Uani d . 1 1 . .
O O4 0.8395(4) 0.3919(4) 0.3230(4) 0.0700(8) Uani d . 1 1 . .
O O5 0.7711(3) 0.8330(3) 0.6081(2) 0.0367(5) Uani d . 1 1 . .
O O6 0.6094(3) 0.9873(3) 0.6285(3) 0.0489(6) Uani d . 1 1 . .
O O7 0.8036(4) 1.0070(4) 0.8329(2) 0.0556(6) Uani d . 1 1 . .
Zn Zn1 0.60715(5) 0.74633(5) 0.37628(4) 0.03129(12) Uani d . 1 1 . .
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'
O O 0.0106 0.0060 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 110.1(3) ?
N1 C1 H4A . . 109.6 ?
C2 C1 H4A . . 109.6 ?
N1 C1 H4B . . 109.6 ?
C2 C1 H4B . . 109.6 ?
H4A C1 H4B . . 108.2 ?
O1 C2 C1 . . 106.9(2) ?
O1 C2 H3C . . 110.3 ?
C1 C2 H3C . . 110.3 ?
O1 C2 H3D . . 110.3 ?
C1 C2 H3D . . 110.3 ?
H3C C2 H3D . . 108.6 ?
O1 C3 C4 . . 106.7(3) ?
O1 C3 H1A . . 110.4 ?
C4 C3 H1A . . 110.4 ?
O1 C3 H1B . . 110.4 ?
C4 C3 H1B . . 110.4 ?
H1A C3 H1B . . 108.6 ?
N2 C4 C3 . . 110.2(3) ?
N2 C4 H2C . . 109.6 ?
C3 C4 H2C . . 109.6 ?
N2 C4 H2D . . 109.6 ?
C3 C4 H2D . . 109.6 ?
H2C C4 H2D . . 108.1 ?
C1 N1 Zn1 . . 111.6(2) ?
C1 N1 H3A . . 109.3 ?
Zn1 N1 H3A . . 109.3 ?
C1 N1 H3B . . 109.3 ?
Zn1 N1 H3B . . 109.3 ?
H3A N1 H3B . . 108.0 ?
C4 N2 Zn1 . . 112.71(19) ?
C4 N2 H2A . . 109.1 ?
Zn1 N2 H2A . . 109.1 ?
C4 N2 H2B . . 109.1 ?
Zn1 N2 H2B . . 109.1 ?
H2A N2 H2B . . 107.8 ?
O4 N3 O3 . . 122.0(3) ?
O4 N3 O2 . . 117.9(3) ?
O3 N3 O2 . . 120.0(3) ?
O7 N4 O6 . . 122.9(3) ?
O7 N4 O5 . . 119.3(2) ?
O6 N4 O5 . . 117.8(3) ?
C2 O1 C3 . . 114.1(2) ?
C2 O1 Zn1 . . 108.81(17) ?
C3 O1 Zn1 . . 109.59(19) ?
N3 O2 Zn1 . . 116.47(18) ?
N4 O5 Zn1 . . 109.2(2) ?
N2 Zn1 N1 . . 133.42(10) ?
N2 Zn1 O2 . . 124.63(18) ?
N1 Zn1 O2 . . 93.24(17) ?
N2 Zn1 O5 . . 102.15(13) ?
N1 Zn1 O5 . . 107.77(13) ?
O2 Zn1 O5 . . 84.95(10) ?
N2 Zn1 O1 . . 76.61(12) ?
N1 Zn1 O1 . . 77.29(11) ?
O2 Zn1 O1 . . 90.28(10) ?
O5 Zn1 O1 . . 173.20(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.467(4) ?
C1 C2 . 1.480(5) ?
C1 H4A . 0.9700 ?
C1 H4B . 0.9700 ?
C2 O1 . 1.429(5) ?
C2 H3C . 0.9700 ?
C2 H3D . 0.9700 ?
C3 O1 . 1.429(4) ?
C3 C4 . 1.470(5) ?
C3 H1A . 0.9700 ?
C3 H1B . 0.9700 ?
C4 N2 . 1.468(5) ?
C4 H2C . 0.9700 ?
C4 H2D . 0.9700 ?
N1 Zn1 . 2.029(5) ?
N1 H3A . 0.9000 ?
N1 H3B . 0.9000 ?
N2 Zn1 . 2.020(4) ?
N2 H2A . 0.9000 ?
N2 H2B . 0.9000 ?
N3 O4 . 1.214(4) ?
N3 O3 . 1.231(4) ?
N3 O2 . 1.273(4) ?
N4 O7 . 1.215(4) ?
N4 O6 . 1.240(3) ?
N4 O5 . 1.279(3) ?
O1 Zn1 . 2.307(5) ?
O2 Zn1 . 2.068(5) ?
O5 Zn1 . 2.091(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H3A O2 2_666 0.90 2.39 3.217(7) 152
N1 H3B O6 2_676 0.90 2.51 3.168(9) 130
N2 H2A O4 1_565 0.90 2.42 3.058(8) 128
N2 H2B O5 2_776 0.90 2.41 3.201(9) 145
N2 H2B O3 2_776 0.90 2.49 3.106(6) 126
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
N1 C1 C2 O1 . . . . 55.3(3) ?
O1 C3 C4 N2 . . . . -53.8(3) ?
C2 C1 N1 Zn1 . . . . -49.5(3) ?
C3 C4 N2 Zn1 . . . . 48.8(3) ?
C1 C2 O1 C3 . . . . -157.2(2) ?
C1 C2 O1 Zn1 . . . . -34.5(3) ?
C4 C3 O1 C2 . . . . 156.3(3) ?
C4 C3 O1 Zn1 . . . . 34.0(3) ?
O4 N3 O2 Zn1 . . . . 176.9(2) ?
O3 N3 O2 Zn1 . . . . -3.2(3) ?
O7 N4 O5 Zn1 . . . . 178.1(2) ?
O6 N4 O5 Zn1 . . . . -2.8(3) ?
C4 N2 Zn1 N1 . . . . -78.7(2) ?
C4 N2 Zn1 O2 . . . . 59.7(2) ?
C4 N2 Zn1 O5 . . . . 152.0(2) ?
C4 N2 Zn1 O1 . . . . -21.2(2) ?
C1 N1 Zn1 N2 . . . . 78.9(3) ?
C1 N1 Zn1 O2 . . . . -67.9(2) ?
C1 N1 Zn1 O5 . . . . -153.7(2) ?
C1 N1 Zn1 O1 . . . . 21.62(19) ?
N3 O2 Zn1 N2 . . . . 22.7(2) ?
N3 O2 Zn1 N1 . . . . 173.84(19) ?
N3 O2 Zn1 O5 . . . . -78.6(2) ?
N3 O2 Zn1 O1 . . . . 96.6(2) ?
N4 O5 Zn1 N2 . . . . 81.0(3) ?
N4 O5 Zn1 N1 . . . . -62.8(2) ?
N4 O5 Zn1 O2 . . . . -154.59(18) ?
N4 O5 Zn1 O1 . . . . 159.8(5) ?
C2 O1 Zn1 N2 . . . . -133.23(19) ?
C3 O1 Zn1 N2 . . . . -7.84(19) ?
C2 O1 Zn1 N1 . . . . 7.84(17) ?
C3 O1 Zn1 N1 . . . . 133.2(2) ?
C2 O1 Zn1 O2 . . . . 101.1(2) ?
C3 O1 Zn1 O2 . . . . -133.5(2) ?
C2 O1 Zn1 O5 . . . . 146.5(6) ?
C3 O1 Zn1 O5 . . . . -88.1(7) ?
