#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503360.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_4503360
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Haywood, Marissa G.'
'Robson, Richard'
_publ_section_title
;
 Cu(SO3)47-: A Readily Accessible Building Block for New Coordination
 Polymers
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1288
_journal_paper_doi               10.1021/cg7010259
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety
'(Cu1 O12 S4 7-), (Zn H4 O2 2+)2, (Na3 H2 O1 3+)'
_chemical_formula_sum            'Cu H10 Na3 O17 S4 Zn2'
_chemical_formula_weight         673.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 99.963(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4909(9)
_cell_length_b                   14.0406(17)
_cell_length_c                   7.7846(9)
_cell_measurement_reflns_used    2311
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.66
_cell_volume                     806.41(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker 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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5037
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        1.0000
_exptl_absorpt_coefficient_mu    4.944
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.797158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SHELDRICK G. M. SADABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1895
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+2.4759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                1749
_reflns_number_total             1895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010259-file001.cif
_cod_data_source_block           zn3225abs
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/m  '
_cod_original_formula_sum        'H10 Cu Na3 O17 S4 Zn2'
_cod_database_code               4503360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
H21 H 0.478(3) 0.043(4) 0.305(6) 0.026(6) Uiso 1 1 d D
H22 H 0.638(6) -0.005(2) 0.368(6) 0.026(6) Uiso 1 1 d D
H12 H 0.698(5) -0.063(3) 0.057(6) 0.026(6) Uiso 1 1 d D
H11 H 0.803(6) -0.022(4) -0.042(3) 0.026(6) Uiso 1 1 d D
Zn1 Zn 0.75020(5) 0.11246(3) 0.16058(5) 0.01070(12) Uani 1 1 d .
Cu2 Cu 0.20966(8) 0.2500 0.22256(8) 0.01177(15) Uani 1 2 d S
S3 S -0.00364(16) 0.2500 -0.02166(15) 0.0091(2) Uani 1 2 d S
S4 S 1.15629(11) 0.11848(6) 0.36853(11) 0.00952(18) Uani 1 1 d .
S5 S 0.46498(16) 0.2500 0.10630(15) 0.0093(2) Uani 1 2 d S
Na6 Na 0.3781(3) 0.2500 -0.2866(3) 0.0187(5) Uani 1 2 d S
O2 O 0.5911(4) 0.04666(19) 0.3226(3) 0.0150(5) Uani 1 1 d D
O1 O 0.7808(4) -0.02170(18) 0.0603(3) 0.0135(5) Uani 1 1 d D
O5 O 0.9547(3) 0.10494(18) 0.3698(3) 0.0133(5) Uani 1 1 d .
O3 O 0.4775(3) 0.16253(18) -0.0050(3) 0.0128(5) Uani 1 1 d .
O6 O 0.2425(4) 0.11775(18) -0.4414(3) 0.0133(5) Uani 1 1 d .
O4 O 0.6499(5) 0.2500 0.2309(4) 0.0124(7) Uani 1 2 d S
Na1 Na -0.0340(3) 0.10267(13) -0.3087(2) 0.0360(5) Uani 1 1 d .
O7 O 0.0722(5) 0.2500 -0.1874(4) 0.0114(7) Uani 1 2 d S
O8 O 0.8746(3) 0.16247(17) -0.0328(3) 0.0114(5) Uani 1 1 d .
O9 O -0.2184(3) -0.02877(18) -0.2887(3) 0.0122(5) Uani 1 1 d .
O10 O 0.6396(8) 0.2062(5) -0.4159(8) 0.0410(18) Uani 0.50 1 d P
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'
Na Na 0.0362 0.0249 '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'
Cu Cu 0.3201 1.2651 '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'
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
O8 Zn1 O5 103.47(10) . .
O8 Zn1 O1 86.55(10) . .
O5 Zn1 O1 97.90(10) . .
O8 Zn1 O2 169.22(10) . .
O5 Zn1 O2 85.59(10) . .
O1 Zn1 O2 86.41(10) . .
O8 Zn1 O4 95.90(11) . .
O5 Zn1 O4 95.14(11) . .
O1 Zn1 O4 165.79(12) . .
O2 Zn1 O4 89.00(11) . .
O8 Zn1 O3 87.50(9) . .
O5 Zn1 O3 157.70(10) . .
O1 Zn1 O3 102.14(10) . .
O2 Zn1 O3 86.01(9) . .
O4 Zn1 O3 64.09(11) . .
O8 Zn1 S5 94.83(7) . .
O5 Zn1 S5 126.39(8) . .
O1 Zn1 S5 133.57(8) . .
O2 Zn1 S5 84.16(8) . .
O4 Zn1 S5 32.37(9) . .
O3 Zn1 S5 31.96(6) . .
S4 Cu2 S4 111.04(5) 1_455 4_465
S4 Cu2 S5 116.24(3) 1_455 .
S4 Cu2 S5 116.24(3) 4_465 .
S4 Cu2 S3 105.32(3) 1_455 .
S4 Cu2 S3 105.32(3) 4_465 .
S5 Cu2 S3 100.82(5) . .
O7 S3 O8 105.27(13) . 1_455
O7 S3 O8 105.27(13) . 4_465
O8 S3 O8 107.5(2) 1_455 4_465
O7 S3 Cu2 113.98(15) . .
O8 S3 Cu2 112.12(10) 1_455 .
O8 S3 Cu2 112.12(10) 4_465 .
O7 S3 Na1 49.79(7) . .
O8 S3 Na1 55.85(10) 1_455 .
O8 S3 Na1 122.81(12) 4_465 .
Cu2 S3 Na1 124.95(5) . .
O7 S3 Na1 49.79(7) . 4_565
O8 S3 Na1 122.81(12) 1_455 4_565
O8 S3 Na1 55.85(10) 4_465 4_565
Cu2 S3 Na1 124.95(5) . 4_565
Na1 S3 Na1 86.30(8) . 4_565
O6 S4 O9 106.71(14) 1_656 3_655
O6 S4 O5 104.44(14) 1_656 .
O9 S4 O5 105.91(14) 3_655 .
O6 S4 Cu2 114.80(11) 1_656 1_655
O9 S4 Cu2 112.54(10) 3_655 1_655
O5 S4 Cu2 111.72(10) . 1_655
O6 S4 Na1 51.98(11) 1_656 1_656
O9 S4 Na1 119.33(11) 3_655 1_656
O5 S4 Na1 52.52(10) . 1_656
Cu2 S4 Na1 128.09(5) 1_655 1_656
O6 S4 Na1 101.33(11) 1_656 3_655
O9 S4 Na1 40.92(10) 3_655 3_655
O5 S4 Na1 68.06(11) . 3_655
Cu2 S4 Na1 141.81(5) 1_655 3_655
Na1 S4 Na1 83.69(5) 1_656 3_655
O3 S5 O3 108.3(2) . 4_565
O3 S5 O4 102.77(13) . .
O3 S5 O4 102.77(13) 4_565 .
O3 S5 Cu2 111.76(11) . .
O3 S5 Cu2 111.75(11) 4_565 .
O4 S5 Cu2 118.56(15) . .
O3 S5 Zn1 120.91(11) . 4_565
O3 S5 Zn1 54.39(10) 4_565 4_565
O4 S5 Zn1 48.84(6) . 4_565
Cu2 S5 Zn1 127.28(3) . 4_565
O3 S5 Zn1 54.39(10) . .
O3 S5 Zn1 120.91(11) 4_565 .
O4 S5 Zn1 48.84(6) . .
Cu2 S5 Zn1 127.28(3) . .
Zn1 S5 Zn1 85.07(4) 4_565 .
O3 S5 Na6 56.21(10) . .
O3 S5 Na6 56.21(10) 4_565 .
O4 S5 Na6 130.44(15) . .
Cu2 S5 Na6 111.00(6) . .
Zn1 S5 Na6 100.06(4) 4_565 .
Zn1 S5 Na6 100.06(4) . .
O6 Na6 O6 104.58(14) . 4_565
O6 Na6 O10 107.18(18) . 4_565
O6 Na6 O10 84.0(2) 4_565 4_565
O6 Na6 O10 84.0(2) . .
O6 Na6 O10 107.18(18) 4_565 .
O10 Na6 O10 29.3(4) 4_565 .
O6 Na6 O3 150.69(11) . 4_565
O6 Na6 O3 95.62(8) 4_565 4_565
O10 Na6 O3 95.72(17) 4_565 4_565
O10 Na6 O3 110.30(19) . 4_565
O6 Na6 O3 95.62(8) . .
O6 Na6 O3 150.69(11) 4_565 .
O10 Na6 O3 110.30(19) 4_565 .
O10 Na6 O3 95.72(17) . .
O3 Na6 O3 58.57(12) 4_565 .
O6 Na6 O7 79.80(10) . .
O6 Na6 O7 79.80(10) 4_565 .
O10 Na6 O7 163.57(19) 4_565 .
O10 Na6 O7 163.57(19) . .
O3 Na6 O7 83.21(11) 4_565 .
O3 Na6 O7 83.21(11) . .
O6 Na6 S5 121.28(8) . .
O6 Na6 S5 121.28(8) 4_565 .
O10 Na6 S5 111.86(17) 4_565 .
O10 Na6 S5 111.86(17) . .
O3 Na6 S5 30.10(6) 4_565 .
O3 Na6 S5 30.10(6) . .
O7 Na6 S5 74.91(10) . .
O6 Na6 Na1 41.34(8) . .
O6 Na6 Na1 97.76(10) 4_565 .
O10 Na6 Na1 148.05(16) 4_565 .
O10 Na6 Na1 124.45(19) . .
O3 Na6 Na1 115.70(9) 4_565 .
O3 Na6 Na1 83.46(8) . .
O7 Na6 Na1 39.13(5) . .
S5 Na6 Na1 94.54(6) . .
O6 Na6 Na1 97.76(10) . 4_565
O6 Na6 Na1 41.34(8) 4_565 4_565
O10 Na6 Na1 124.45(19) 4_565 4_565
O10 Na6 Na1 148.05(16) . 4_565
O3 Na6 Na1 83.46(8) 4_565 4_565
O3 Na6 Na1 115.70(9) . 4_565
O7 Na6 Na1 39.13(5) . 4_565
S5 Na6 Na1 94.54(6) . 4_565
Na1 Na6 Na1 68.09(8) . 4_565
Zn1 O1 Na1 102.84(10) . 3_655
S4 O5 Zn1 126.70(14) . .
S4 O5 Na1 98.42(13) . 1_656
Zn1 O5 Na1 134.01(13) . 1_656
S5 O3 Zn1 93.65(12) . .
S5 O3 Na6 93.69(12) . .
Zn1 O3 Na6 136.93(12) . .
S4 O6 Na6 124.90(15) 1_454 .
S4 O6 Na1 99.36(14) 1_454 .
Na6 O6 Na1 99.93(11) . .
S5 O4 Zn1 98.79(11) . 4_565
S5 O4 Zn1 98.79(11) . .
Zn1 O4 Zn1 125.07(16) 4_565 .
O9 Na1 O7 146.44(13) . .
O9 Na1 O6 130.12(12) . .
O7 Na1 O6 80.99(11) . .
O9 Na1 O5 99.21(10) . 1_454
O7 Na1 O5 110.02(12) . 1_454
O6 Na1 O5 57.69(9) . 1_454
O9 Na1 O8 87.42(10) . 1_455
O7 Na1 O8 59.07(10) . 1_455
O6 Na1 O8 134.40(11) . 1_455
O5 Na1 O8 152.78(13) 1_454 1_455
O9 Na1 O1 88.27(10) . 3_655
O7 Na1 O1 86.36(11) . 3_655
O6 Na1 O1 78.55(10) . 3_655
O5 Na1 O1 128.32(11) 1_454 3_655
O8 Na1 O1 77.92(9) 1_455 3_655
O9 Na1 O10 86.27(17) . 1_455
O7 Na1 O10 83.22(18) . 1_455
O6 Na1 O10 124.90(16) . 1_455
O5 Na1 O10 79.64(16) 1_454 1_455
O8 Na1 O10 74.45(16) 1_455 1_455
O1 Na1 O10 152.03(16) 3_655 1_455
O9 Na1 S3 117.56(9) . .
O7 Na1 S3 29.05(8) . .
O6 Na1 S3 106.74(8) . .
O5 Na1 S3 135.97(10) 1_454 .
O8 Na1 S3 30.17(6) 1_455 .
O1 Na1 S3 78.82(7) 3_655 .
O10 Na1 S3 79.51(16) 1_455 .
O9 Na1 S4 118.17(9) . 1_454
O7 Na1 S4 95.24(10) . 1_454
O6 Na1 S4 28.66(6) . 1_454
O5 Na1 S4 29.06(6) 1_454 1_454
O8 Na1 S4 154.23(9) 1_455 1_454
O1 Na1 S4 104.17(9) 3_655 1_454
O10 Na1 S4 102.58(14) 1_455 1_454
S3 Na1 S4 124.25(6) . 1_454
O9 Na1 S4 25.21(6) . 3_655
O7 Na1 S4 164.75(11) . 3_655
O6 Na1 S4 104.91(9) . 3_655
O5 Na1 S4 84.74(8) 1_454 3_655
O8 Na1 S4 109.31(8) 1_455 3_655
O1 Na1 S4 81.18(8) 3_655 3_655
O10 Na1 S4 103.88(16) 1_455 3_655
S3 Na1 S4 137.99(6) . 3_655
S4 Na1 S4 96.31(5) 1_454 3_655
O9 Na1 Na6 160.36(11) . .
O7 Na1 Na6 42.95(9) . .
O6 Na1 Na6 38.73(7) . .
O5 Na1 Na6 85.57(8) 1_454 .
O8 Na1 Na6 97.02(8) 1_455 .
O1 Na1 Na6 74.10(7) 3_655 .
O10 Na1 Na6 113.36(16) 1_455 .
S3 Na1 Na6 68.12(5) . .
S4 Na1 Na6 60.05(5) 1_454 .
S4 Na1 Na6 138.98(7) 3_655 .
O9 Na1 Na1 142.49(8) . 4_565
O7 Na1 Na1 28.52(9) . 4_565
O6 Na1 Na1 85.10(7) . 4_565
O5 Na1 Na1 89.27(7) 1_454 4_565
O8 Na1 Na1 70.45(7) 1_455 4_565
O1 Na1 Na1 114.78(6) 3_655 4_565
O10 Na1 Na1 59.24(15) 1_455 4_565
S3 Na1 Na1 46.85(4) . 4_565
S4 Na1 Na1 85.90(4) 1_454 4_565
S4 Na1 Na1 162.93(4) 3_655 4_565
Na6 Na1 Na1 55.96(4) . 4_565
S3 O7 Na1 101.16(11) . .
S3 O7 Na1 101.16(11) . 4_565
Na1 O7 Na1 122.96(18) . 4_565
S3 O7 Na6 139.3(2) . .
Na1 O7 Na6 97.93(10) . .
Na1 O7 Na6 97.93(10) 4_565 .
S3 O8 Zn1 125.75(14) 1_655 .
S3 O8 Na1 93.98(12) 1_655 1_655
Zn1 O8 Na1 138.42(12) . 1_655
S4 O9 Na1 113.87(14) 3_655 .
O10 O10 Na6 75.36(18) 4_565 .
O10 O10 Na1 120.76(15) 4_565 1_655
Na6 O10 Na1 136.1(3) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 2.028(2) .
Zn1 O5 2.036(2) .
Zn1 O1 2.067(3) .
Zn1 O2 2.094(3) .
Zn1 O4 2.1763(17) .
Zn1 O3 2.327(3) .
Zn1 S5 2.8566(10) .
Cu2 S4 2.2401(9) 1_455
Cu2 S4 2.2401(9) 4_465
Cu2 S5 2.2530(13) .
Cu2 S3 2.2619(13) .
S3 O7 1.497(4) .
S3 O8 1.524(2) 1_455
S3 O8 1.524(2) 4_465
S3 Na1 3.0246(18) .
S3 Na1 3.0246(18) 4_565
S4 O6 1.509(2) 1_656
S4 O9 1.513(3) 3_655
S4 O5 1.524(3) .
S4 Cu2 2.2401(9) 1_655
S4 Na1 3.1037(19) 1_656
S4 Na1 3.2481(19) 3_655
S5 O3 1.515(3) .
S5 O3 1.515(3) 4_565
S5 O4 1.547(3) .
S5 Zn1 2.8566(10) 4_565
S5 Na6 3.015(2) .
Na6 O6 2.347(3) .
Na6 O6 2.347(3) 4_565
Na6 O10 2.431(7) 4_565
Na6 O10 2.431(7) .
Na6 O3 2.511(3) 4_565
Na6 O3 2.511(3) .
Na6 O7 2.542(4) .
Na6 Na1 3.695(3) .
Na6 Na1 3.695(3) 4_565
O1 Na1 2.713(3) 3_655
O5 Na1 2.490(3) 1_656
O6 S4 1.509(2) 1_454
O6 Na1 2.478(3) .
O4 Zn1 2.1763(17) 4_565
Na1 O9 2.326(3) .
Na1 O7 2.354(2) .
Na1 O5 2.490(3) 1_454
Na1 O8 2.509(3) 1_455
Na1 O1 2.713(3) 3_655
Na1 O10 2.843(7) 1_455
Na1 S4 3.1037(19) 1_454
Na1 S4 3.2481(19) 3_655
Na1 Na1 4.137(4) 4_565
O7 Na1 2.354(2) 4_565
O8 S3 1.524(2) 1_655
O8 Na1 2.509(3) 1_655
O9 S4 1.513(3) 3_655
O10 O10 1.229(15) 4_565
O10 Na1 2.843(7) 1_655
