#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009014.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_7009014
loop_
_publ_author_name
'Zhang, Yugen'
'Jianmin, Li'
'Nishiura, Masayoshi'
'Hou, Hongyi'
'Deng, Wei'
'Imamoto, Tsuneo'
_publ_section_title
;
 Thermodynamically controlled products: novel motif of metallohelicates
 stabilized by inter- and intra-helix hydrogen bonds
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              293
_journal_paper_doi               10.1039/a908070h
_journal_year                    2000
_chemical_formula_sum            'C6 H10 N4 O4 S2 Zn'
_chemical_formula_weight         331.67
_chemical_name_systematic        ' [Zn(maleic)(thiourea)2]n'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods (SIR92)'
_atom_sites_solution_secondary   difmap
_audit_creation_method           Sir
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.48(1)
_cell_length_b                   15.64(1)
_cell_length_c                   10.957(6)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     2481(3)
_computing_cell_refinement
;
;
_computing_data_collection
;
;
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEPII
_computing_publication_material  WORD96
_computing_structure_refinement  teXsan
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      173(1)
_diffrn_measurement_device       'Rigaku RAXIS-II'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_number            2272
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  4
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.60
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     noref
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/σ²(Fo)=1/\[sc²(Fo)+(p²/4)Fo²] where p=0.0800'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.079
_reflns_number_observed          2101
_reflns_number_total             2272
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            a908070h.txt
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/\s^2^(Fo)=1/\[sc^2^(Fo)+(p^2^/4)Fo^2^] where p=0.0800' 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^(Fo)=1/\[sc^2^(Fo)+(p^2^/4)Fo^2^] where p=0.0800'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2481(1)
_cod_original_sg_symbol_H-M      Pbca(No.61)
_cod_original_formula_sum        ' C6 H10 Zn N4 O4 S2 '
_cod_database_code               7009014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'1/2+x, 1/2-y, -z'
'-x, 1/2+y, 1/2-z'
'1/2-x, -y, 1/2+z'
'-x, -y, -z'
'1/2-x, 1/2+y, z'
'x, 1/2-y, 1/2+z'
'1/2+x, y, 1/2-z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn(1) Zn 0.35013(3) 0.12902(3) 0.89679(4) 2.77(2) Uani 1 d . .
S(1) S 0.32254(8) 0.23467(6) 0.75384(8) 2.97(2) Uani 1 d . .
S(2) S 0.47834(7) 0.15848(7) 1.02450(8) 2.96(2) Uani 1 d . .
O(1) O 0.3849(2) 0.0193(2) 0.8257(2) 3.12(6) Uani 1 d . .
O(2) O 0.3226(2) 0.0448(2) 0.6425(2) 2.96(5) Uani 1 d . .
O(3) O 0.3431(2) -0.0694(2) 0.3763(3) 3.14(6) Uani 1 d . .
O(4) O 0.2473(2) -0.1175(2) 0.5210(2) 3.26(6) Uani 1 d . .
N(1) N 0.3494(3) 0.3374(2) 0.9481(3) 3.25(7) Uani 1 d . .
N(2) N 0.3074(3) 0.4018(2) 0.7692(3) 3.25(7) Uani 1 d . .
N(3) N 0.5603(3) 0.1659(3) 0.8062(3) 3.74(8) Uani 1 d . .
N(4) N 0.6337(2) 0.0864(3) 0.9524(3) 3.36(7) Uani 1 d . .
C(1) C 0.3743(3) 0.0032(2) 0.7113(3) 2.85(8) Uani 1 d . .
C(2) C 0.4279(3) -0.0719(3) 0.6653(3) 3.35(8) Uani 1 d . .
C(3) C 0.4076(3) -0.1137(3) 0.5642(3) 3.16(8) Uani 1 d . .
C(4) C 0.3274(3) -0.0965(2) 0.4822(3) 2.73(8) Uani 1 d . .
C(5) C 0.3271(3) 0.3314(3) 0.8306(3) 2.59(8) Uani 1 d . .
C(6) C 0.5639(3) 0.1345(3) 0.9185(4) 3.00(9) Uani 1 d . .
H(1) H 0.3646 0.2896 0.9952 3.9473 Uiso 1 calc R .
H(2) H 0.3524 0.3940 0.9868 3.9473 Uiso 1 calc R .
H(3) H 0.3095 0.4573 0.8074 3.5755 Uiso 1 calc R .
H(4) H 0.2903 0.3991 0.6849 3.5755 Uiso 1 calc R .
H(5) H 0.5095 0.2012 0.7828 4.1039 Uiso 1 calc R .
H(6) H 0.6065 0.1518 0.7490 4.1039 Uiso 1 calc R .
H(7) H 0.6378 0.0638 1.0314 3.8059 Uiso 1 calc R .
H(8) H 0.6813 0.0719 0.8931 3.8059 Uiso 1 calc R .
H(9) H 0.4806 -0.0887 0.7105 3.5071 Uiso 1 calc R .
H(10) H 0.4465 -0.1630 0.5476 3.5408 Uiso 1 calc R .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
S(1) Zn(1) S(2) 113.35(4)
O(1) Zn(1) S(1) 113.77(8)
O(4) Zn(1) S(1) 114.22(9)
S(2) Zn(1) O(1) 101.79(9)
S(2) Zn(1) O(4) 99.85(9)
O(1) Zn(1) O(4) 112.4(1)
C(5) S(1) Zn(1) 106.8(1)
C(6) S(2) Zn(1) 97.0(2)
C(1) O(1) Zn(1) 122.0(2)
C(4) O(4) Zn(1) 116.4(2)
N(1) C(5) N(2) 119.1(4)
N(1) C(5) S(1) 122.7(3)
N(2) C(5) S(1) 118.2(3)
N(3) C(6) S(2) 120.8(3)
N(4) C(6) S(2) 118.9(3)
N(3) C(6) N(4) 120.2(4)
O(1) C(1) O(2) 124.0(4)
O(1) C(1) C(2) 114.8(3)
O(2) C(1) C(2) 121.2(3)
C(1) C(2) C(3) 123.9(4)
C(2) C(3) C(4) 126.0(4)
O(3) C(4) O(4) 123.9(4)
O(3) C(4) C(3) 118.4(4)
O(4) C(4) C(3) 117.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn(1) O(4) 1.968(3)
Zn(1) O(1) 1.951(3)
Zn(1) S(2) 2.370(2)
Zn(1) S(1) 2.312(2)
S(1) C(5) 1.732(4)
S(2) C(6) 1.739(4)
O(1) C(1) 1.288(4)
O(2) C(1) 1.246(5)
O(3) C(4) 1.256(5)
O(4) C(4) 1.278(5)
N(1) C(5) 1.330(5)
N(2) C(5) 1.321(5)
N(3) C(6) 1.326(5)
N(4) C(6) 1.315(6)
C(1) C(2) 1.496(6)
C(3) C(2) 1.319(6)
C(3) C(4) 1.493(5)
