#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307495.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_4307495
loop_
_publ_author_name
'K. Prabhakara Rao'
'C. N. R. Rao'
_publ_section_title
;
Coordination Polymers and Hybrid Networks of Different Dimensionalities
Formed by Metal Sulfites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2511
_journal_page_last               2518
_journal_paper_doi               10.1021/ic061988m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C12 H10 N2 O7 S2 Zn2'
_chemical_formula_weight         489.08
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.0700(10)
_cell_angle_beta                 80.4380(10)
_cell_angle_gamma                75.66
_cell_formula_units_Z            2
_cell_length_a                   8.0247(3)
_cell_length_b                   9.4962(3)
_cell_length_c                   10.2740(2)
_cell_measurement_temperature    293(2)
_cell_volume                     742.64(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens Smart-ccd'
_diffrn_measurement_method       'w 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3095
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.5537
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0369
_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)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                1911
_reflns_number_total             2115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061988msi20061017_014657_2.cif
_cod_data_source_block           '[Zn2(C12H8N2)2(SO3)2(H2O)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        742.63(4)
_cod_original_formula_sum        C12H10N2O7S2Zn2
_cod_database_code               4307495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0097(6) -0.1333(5) 0.7746(4) 0.0294(10) Uani 1 1 d . . .
H1 H 1.0686 -0.1387 0.6889 0.035 Uiso 1 1 calc R . .
C2 C 1.0500(6) -0.2533(5) 0.8708(4) 0.0304(11) Uani 1 1 d . . .
H2 H 1.1348 -0.3359 0.8498 0.036 Uiso 1 1 calc R . .
C3 C 0.9623(6) -0.2465(5) 0.9964(4) 0.0304(10) Uani 1 1 d . . .
H3 H 0.9868 -0.3253 1.0617 0.036 Uiso 1 1 calc R . .
C4 C 0.8354(6) -0.1212(5) 1.0271(4) 0.0232(9) Uani 1 1 d . . .
C5 C 0.8037(5) -0.0060(4) 0.9244(4) 0.0198(9) Uani 1 1 d . . .
C6 C 0.6720(5) 0.1232(4) 0.9482(4) 0.0199(9) Uani 1 1 d . . .
C7 C 0.7328(6) -0.1069(5) 1.1558(4) 0.0291(10) Uani 1 1 d . . .
H7 H 0.7535 -0.1823 1.2248 0.035 Uiso 1 1 calc R . .
C8 C 0.6082(6) 0.0134(5) 1.1773(4) 0.0324(11) Uani 1 1 d . . .
H8 H 0.5429 0.0194 1.2608 0.039 Uiso 1 1 calc R . .
C9 C 0.5730(6) 0.1339(5) 1.0740(4) 0.0245(10) Uani 1 1 d . . .
C10 C 0.4412(6) 0.2615(5) 1.0903(5) 0.0299(10) Uani 1 1 d . . .
H10 H 0.3725 0.2736 1.1719 0.036 Uiso 1 1 calc R . .
C11 C 0.4159(6) 0.3676(5) 0.9841(5) 0.0313(11) Uani 1 1 d . . .
H11 H 0.3287 0.4521 0.9929 0.038 Uiso 1 1 calc R . .
C12 C 0.5215(6) 0.3485(5) 0.8626(5) 0.0282(10) Uani 1 1 d . . .
H12 H 0.5029 0.4217 0.7917 0.034 Uiso 1 1 calc R . .
N1 N 0.8926(4) -0.0130(4) 0.7993(3) 0.0226(8) Uani 1 1 d . . .
N2 N 0.6462(4) 0.2309(4) 0.8448(3) 0.0225(8) Uani 1 1 d . . .
O1 O 0.6619(4) 0.3548(3) 0.3776(3) 0.0302(7) Uani 1 1 d . . .
O2 O 0.7032(4) 0.1294(3) 0.5318(3) 0.0266(7) Uani 1 1 d . . .
O3 O 0.4503(4) 0.3236(3) 0.5711(3) 0.0285(7) Uani 1 1 d . . .
O4 O 0.8265(4) 0.3940(3) 0.6165(3) 0.0232(7) Uani 1 1 d . . .
O5 O 1.0762(4) 0.4464(3) 0.6928(3) 0.0266(7) Uani 1 1 d . . .
O6 O 0.8340(4) 0.6408(3) 0.6213(3) 0.0334(8) Uani 1 1 d . . .
O7 O 1.0755(4) 0.1353(3) 0.5585(3) 0.0325(8) Uani 1 1 d D . .
S1 S 0.56597(13) 0.24344(11) 0.45797(10) 0.0212(3) Uani 1 1 d . . .
S2 S 0.87987(13) 0.49633(11) 0.70310(9) 0.0193(3) Uani 1 1 d . . .
Zn1 Zn 0.74320(6) 0.50673(5) 0.44912(4) 0.0224(2) Uani 1 1 d . . .
Zn2 Zn 0.82079(6) 0.17877(5) 0.66646(4) 0.0218(2) Uani 1 1 d . . .
H7A H 1.153(7) 0.044(4) 0.542(7) 0.09(2) Uiso 1 1 d D . .
H7B H 1.115(7) 0.212(4) 0.501(4) 0.056(17) Uiso 1 1 d D . .
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'
N N 0.0061 0.0033 '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'
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'
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
_geom_angle_publ_flag
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C7 123.8(4) . . ?
C5 C4 C7 118.9(4) . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 117.7(4) . . ?
C4 C5 C6 120.1(4) . . ?
N2 C6 C9 122.6(4) . . ?
N2 C6 C5 117.5(4) . . ?
C9 C6 C5 119.9(4) . . ?
C8 C7 C4 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C4 C7 H7 119.5 . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C6 C9 C10 117.5(4) . . ?
C6 C9 C8 118.7(4) . . ?
C10 C9 C8 123.9(4) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 122.5(4) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Zn2 127.8(3) . . ?
C5 N1 Zn2 113.8(3) . . ?
C12 N2 C6 118.7(4) . . ?
C12 N2 Zn2 128.5(3) . . ?
C6 N2 Zn2 112.8(3) . . ?
S1 O1 Zn1 126.44(18) . . ?
S1 O2 Zn2 122.80(16) . . ?
S1 O3 Zn1 125.99(17) . 2_666 ?
S2 O4 Zn1 111.32(15) . . ?
S2 O4 Zn2 127.10(16) . . ?
Zn1 O4 Zn2 121.43(13) . . ?
S2 O5 Zn1 130.22(18) . 2_766 ?
Zn2 O7 H7A 130(4) . . ?
Zn2 O7 H7B 119(4) . . ?
H7A O7 H7B 110(5) . . ?
O1 S1 O3 104.82(17) . . ?
O1 S1 O2 105.59(18) . . ?
O3 S1 O2 102.62(17) . . ?
O6 S2 O5 109.01(18) . . ?
O6 S2 O4 100.55(17) . . ?
O5 S2 O4 104.25(16) . . ?
O3 Zn1 O5 103.24(12) 2_666 2_766 ?
O3 Zn1 O1 101.66(13) 2_666 . ?
O5 Zn1 O1 102.49(12) 2_766 . ?
O3 Zn1 O4 128.69(12) 2_666 . ?
O5 Zn1 O4 115.90(12) 2_766 . ?
O1 Zn1 O4 100.81(12) . . ?
O2 Zn2 O4 105.99(11) . . ?
O2 Zn2 N1 107.79(12) . . ?
O4 Zn2 N1 146.21(12) . . ?
O2 Zn2 O7 96.41(13) . . ?
O4 Zn2 O7 85.41(11) . . ?
N1 Zn2 O7 89.77(13) . . ?
O2 Zn2 N2 112.17(13) . . ?
O4 Zn2 N2 90.27(12) . . ?
N1 Zn2 N2 78.13(13) . . ?
O7 Zn2 N2 151.14(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.316(6) . ?
C1 C2 1.398(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(6) . ?
C4 C7 1.444(6) . ?
C5 N1 1.366(5) . ?
C5 C6 1.431(6) . ?
C6 N2 1.359(5) . ?
C6 C9 1.404(6) . ?
C7 C8 1.339(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.442(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(6) . ?
C10 C11 1.371(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(6) . ?
C11 H11 0.9300 . ?
C12 N2 1.316(6) . ?
C12 H12 0.9300 . ?
N1 Zn2 2.116(3) . ?
N2 Zn2 2.156(3) . ?
O1 S1 1.521(3) . ?
O1 Zn1 2.000(3) . ?
O2 S1 1.547(3) . ?
O2 Zn2 1.969(3) . ?
O3 S1 1.536(3) . ?
O3 Zn1 1.953(3) 2_666 ?
O4 S2 1.588(3) . ?
O4 Zn1 2.001(3) . ?
O4 Zn2 2.038(3) . ?
O5 S2 1.519(3) . ?
O5 Zn1 1.960(3) 2_766 ?
O6 S2 1.489(3) . ?
O7 Zn2 2.133(3) . ?
O7 H7A 0.9500(11) . ?
O7 H7B 0.9500(11) . ?
Zn1 O3 1.953(3) 2_666 ?
Zn1 O5 1.960(3) 2_766 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.9500(11) 1.947(17) 2.881(4) 167(6) 2_756
O7 H7B O6 0.9500(11) 1.806(8) 2.750(4) 172(5) 2_766
