#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179495 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339280.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_4339280
loop_
_publ_author_name
'Austria, Cristina'
'Zhang, Jian'
'Valle, Henry'
'Zhang, Qichun'
'Chew, Emily'
'Nguyen, Dan-Tam'
'Gu, J. Y.'
'Feng, Pingyun'
'Bu, Xianhui'
_publ_section_title
;
 Amine-controlled assembly of metal-sulfite architecture from 1D chains to
 3D framework.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6283
_journal_page_last               6290
_journal_paper_doi               10.1021/ic070325h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C5 H5 N O3 S Zn'
_chemical_formula_weight         224.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.395(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9404(3)
_cell_length_b                   8.7820(5)
_cell_length_c                   17.1114(9)
_cell_measurement_reflns_used    1759
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.11
_cell_measurement_theta_min      2.40
_cell_volume                     737.79(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6395
_diffrn_reflns_theta_full        20.61
_diffrn_reflns_theta_max         20.61
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0331
_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)+(0.0521P)²+0.5894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                556
_reflns_number_total             745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070325h-file003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.20452(18) 0.43380(10) 0.41748(5) 0.0406(4) Uani 1 1 d .
S1 S 0.2765(4) 0.7301(2) 0.51451(11) 0.0387(6) Uani 1 1 d .
O1 O 0.2467(10) 0.6506(6) 0.4356(3) 0.0487(15) Uani 1 1 d .
O2 O 0.5806(9) 0.7381(5) 0.5401(3) 0.0458(14) Uani 1 1 d .
O3 O 0.1771(10) 0.6122(6) 0.5712(3) 0.0485(15) Uani 1 1 d .
N1 N 0.2181(14) 0.4266(7) 0.2980(3) 0.0411(17) Uani 1 1 d .
C1 C 0.3947(17) 0.3405(10) 0.2650(5) 0.052(2) Uani 1 1 d .
H1A H 0.5181 0.2821 0.2973 0.063 Uiso 1 1 calc R
C2 C 0.0463(19) 0.5097(10) 0.2503(5) 0.058(2) Uani 1 1 d .
H2A H -0.0776 0.5709 0.2729 0.069 Uiso 1 1 calc R
C3 C 0.040(2) 0.5111(11) 0.1692(5) 0.065(3) Uani 1 1 d .
H3A H -0.0828 0.5722 0.1383 0.078 Uiso 1 1 calc R
C4 C 0.221(2) 0.4191(11) 0.1361(5) 0.058(3) Uani 1 1 d .
H4A H 0.2205 0.4141 0.0818 0.070 Uiso 1 1 calc R
C5 C 0.4022(19) 0.3343(10) 0.1852(5) 0.061(3) Uani 1 1 d .
H5A H 0.5296 0.2729 0.1643 0.074 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0369(7) 0.0577(7) 0.0290(6) -0.0022(5) 0.0113(4) -0.0038(5)
S1 0.0363(14) 0.0476(13) 0.0333(12) -0.0008(10) 0.0083(10) 0.0014(10)
O1 0.067(4) 0.050(3) 0.031(3) -0.003(3) 0.011(3) -0.012(3)
O2 0.028(3) 0.060(4) 0.050(3) 0.008(3) 0.006(2) -0.004(3)
O3 0.037(3) 0.076(4) 0.033(3) 0.007(3) 0.005(2) -0.002(3)
N1 0.043(5) 0.052(4) 0.029(4) 0.000(4) 0.010(4) 0.002(4)
C1 0.048(6) 0.070(6) 0.040(6) -0.007(5) 0.015(5) 0.012(5)
C2 0.061(7) 0.072(6) 0.042(6) -0.006(5) 0.013(5) 0.018(5)
C3 0.072(7) 0.083(7) 0.040(6) 0.007(5) 0.007(6) 0.004(6)
C4 0.066(7) 0.084(7) 0.027(5) -0.006(5) 0.015(5) -0.023(6)
C5 0.065(7) 0.079(7) 0.043(6) -0.014(5) 0.018(5) 0.003(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O2 131.4(2) . 3_666
O1 Zn1 O3 105.9(2) . 3_566
O2 Zn1 O3 107.2(2) 3_666 3_566
O1 Zn1 N1 100.1(2) . .
O2 Zn1 N1 105.7(2) 3_666 .
O3 Zn1 N1 103.3(2) 3_566 .
O1 S1 O2 105.9(3) . .
O1 S1 O3 104.3(3) . .
O2 S1 O3 103.0(3) . .
S1 O1 Zn1 126.5(3) . .
S1 O2 Zn1 123.7(3) . 3_666
S1 O3 Zn1 125.5(3) . 3_566
C1 N1 C2 117.3(7) . .
C1 N1 Zn1 122.5(6) . .
C2 N1 Zn1 120.3(6) . .
N1 C1 C5 122.6(8) . .
N1 C1 H1A 118.7 . .
C5 C1 H1A 118.7 . .
N1 C2 C3 124.2(8) . .
N1 C2 H2A 117.9 . .
C3 C2 H2A 117.9 . .
C4 C3 C2 117.7(9) . .
C4 C3 H3A 121.1 . .
C2 C3 H3A 121.1 . .
C3 C4 C5 118.4(8) . .
C3 C4 H4A 120.8 . .
C5 C4 H4A 120.8 . .
C1 C5 C4 119.9(8) . .
C1 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.937(5) .
Zn1 O2 1.939(5) 3_666
Zn1 O3 1.959(5) 3_566
Zn1 N1 2.055(6) .
S1 O1 1.512(5) .
S1 O2 1.519(5) .
S1 O3 1.537(5) .
O2 Zn1 1.939(5) 3_666
O3 Zn1 1.959(5) 3_566
N1 C1 1.327(9) .
N1 C2 1.328(10) .
C1 C5 1.371(10) .
C1 H1A 0.9300 .
C2 C3 1.384(11) .
C2 H2A 0.9300 .
C3 C4 1.373(12) .
C3 H3A 0.9300 .
C4 C5 1.378(11) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
