#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503362.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_4503362
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-)2, (Co1 H4 O2 2+)3, (Na4 H34 O17 4+)1, (Co1 H12 O6 2+)2
;
_chemical_formula_sum            'Co5 Cu2 H70 Na4 O59 S8'
_chemical_formula_weight         1784.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.3771(6)
_cell_length_b                   11.3771(6)
_cell_length_c                   23.847(2)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     2673.2(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15325
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.775
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.791782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SHELDRICK G. M. SADABS
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0487
_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)+(0.0568P)²+9.2201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                1770
_reflns_number_total             2057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010259-file001.cif
_cod_data_source_block           co3222abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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      P-3c1
_cod_original_formula_sum        'H70 Co5 Cu2 Na4 O59 S8'
_cod_database_code               4503362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
O21 O 0.255(4) 0.373(4) 0.2159(15) 0.020 Uiso 0.086(7) 1 d P
H22 H 0.730(6) 0.623(6) 0.0494(19) 0.040(12) Uiso 1 1 d D
H52 H 0.225(6) 0.508(6) 0.0915(16) 0.040(12) Uiso 1 1 d D
H61 H 0.803(5) 0.800(6) -0.081(2) 0.043(13) Uiso 1 1 d D
H21 H 0.747(5) 0.688(6) -0.0019(18) 0.040(12) Uiso 1 1 d D
H51 H 0.312(5) 0.466(6) 0.109(2) 0.040(12) Uiso 1 1 d D
H62 H 0.895(6) 0.771(6) -0.078(2) 0.043(13) Uiso 1 1 d D
H42 H 0.581(9) 0.423(9) 0.2456(12) 0.09(2) Uiso 1 1 d D
H41 H 0.539(6) 0.459(8) 0.294(3) 0.09(2) Uiso 1 1 d D
Cu1 Cu 0.6667 0.3333 0.10118(3) 0.0131(2) Uani 1 3 d S
Co2 Co 0.3333 0.6667 0.17186(4) 0.0135(2) Uani 1 3 d S
Co3 Co 1.0000 0.5000 0.0000 0.0111(2) Uani 1 2 d S
S4 S 0.47764(10) 0.34278(10) 0.12256(4) 0.0135(2) Uani 1 1 d .
S5 S 0.6667 0.3333 0.00610(7) 0.0099(3) Uani 1 3 d S
Na1 Na 0.0000 0.1442(2) 0.2500 0.0223(5) Uani 1 2 d S
O1 O 0.7997(3) 0.4419(3) -0.01910(11) 0.0118(5) Uani 1 1 d .
O3 O 0.4567(3) 0.4402(3) 0.08621(11) 0.0160(6) Uani 1 1 d .
O4 O 0.5980(4) 0.4392(4) 0.28077(14) 0.0269(7) Uani 1 1 d D
O2 O 0.6922(3) 0.6475(3) 0.02528(13) 0.0187(6) Uani 1 1 d D
O7 O 0.4643(3) 0.3782(3) 0.18191(12) 0.0232(7) Uani 1 1 d .
O5 O 0.2569(3) 0.4904(3) 0.12094(12) 0.0157(6) Uani 1 1 d D
O8 O 0.3555(3) 0.2030(3) 0.11214(14) 0.0226(7) Uani 1 1 d .
O6 O 0.8622(3) 0.8088(4) -0.05758(16) 0.0289(8) Uani 1 1 d D
Na5 Na 1.0000 1.0000 0.0000 0.0227(9) Uani 1 6 d S
O9 O 0.0000 0.0000 0.1875(3) 0.0360(15) Uani 1 3 d S
O10 O 0.2318(6) 0.2318(6) 0.2500 0.066(3) Uani 0.914(7) 2 d SP
O11 O 0.0161(6) 0.2584(5) 0.1798(3) 0.094(2) Uani 1 1 d .
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'
Co Co 0.3494 0.9721 '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'
Cu Cu 0.3201 1.2651 '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
O10 O21 Na1 53.2(10) . .
S4 Cu1 S4 115.09(2) 2_655 3_665
S4 Cu1 S4 115.09(2) 2_655 .
S4 Cu1 S4 115.09(2) 3_665 .
S4 Cu1 S5 103.01(3) 2_655 .
S4 Cu1 S5 103.01(3) 3_665 .
S4 Cu1 S5 103.01(3) . .
O4 Co2 O4 93.02(14) 6_665 5_565
O4 Co2 O4 93.02(14) 6_665 4
O4 Co2 O4 93.02(14) 5_565 4
O4 Co2 O5 86.65(12) 6_665 3_565
O4 Co2 O5 89.80(13) 5_565 3_565
O4 Co2 O5 177.17(13) 4 3_565
O4 Co2 O5 177.17(13) 6_665 .
O4 Co2 O5 86.65(12) 5_565 .
O4 Co2 O5 89.80(13) 4 .
O5 Co2 O5 90.54(11) 3_565 .
O4 Co2 O5 89.80(13) 6_665 2_665
O4 Co2 O5 177.17(13) 5_565 2_665
O4 Co2 O5 86.65(12) 4 2_665
O5 Co2 O5 90.54(11) 3_565 2_665
O5 Co2 O5 90.54(11) . 2_665
O2 Co3 O2 180.0 9_655 3_665
O2 Co3 O1 85.60(11) 9_655 .
O2 Co3 O1 94.40(11) 3_665 .
O2 Co3 O1 94.40(11) 9_655 7_765
O2 Co3 O1 85.60(11) 3_665 7_765
O1 Co3 O1 180.0(2) . 7_765
O2 Co3 O3 87.71(12) 9_655 9_655
O2 Co3 O3 92.29(12) 3_665 9_655
O1 Co3 O3 85.70(10) . 9_655
O1 Co3 O3 94.30(10) 7_765 9_655
O2 Co3 O3 92.29(12) 9_655 3_665
O2 Co3 O3 87.71(12) 3_665 3_665
O1 Co3 O3 94.30(10) . 3_665
O1 Co3 O3 85.70(10) 7_765 3_665
O3 Co3 O3 180.00(4) 9_655 3_665
O7 S4 O3 105.57(17) . .
O7 S4 O8 105.85(19) . .
O3 S4 O8 106.01(18) . .
O7 S4 Cu1 116.85(14) . .
O3 S4 Cu1 113.94(12) . .
O8 S4 Cu1 107.83(12) . .
O1 S5 O1 105.38(13) 3_665 .
O1 S5 O1 105.38(13) 3_665 2_655
O1 S5 O1 105.38(13) . 2_655
O1 S5 Cu1 113.31(11) 3_665 .
O1 S5 Cu1 113.31(11) . .
O1 S5 Cu1 113.31(11) 2_655 .
O11 Na1 O11 108.7(4) . 6
O11 Na1 O9 83.6(2) . .
O11 Na1 O9 167.3(3) 6 .
O11 Na1 O9 167.3(3) . 4
O11 Na1 O9 83.6(2) 6 4
O9 Na1 O9 84.5(3) . 4
O11 Na1 O10 90.33(17) . .
O11 Na1 O10 99.04(16) 6 .
O9 Na1 O10 84.06(9) . .
O9 Na1 O10 84.06(9) 4 .
O11 Na1 O10 99.04(16) . 2
O11 Na1 O10 90.33(17) 6 2
O9 Na1 O10 84.06(9) . 2
O9 Na1 O10 84.06(9) 4 2
O10 Na1 O10 163.9(2) . 2
O11 Na1 Na1 122.90(17) . 2
O11 Na1 Na1 117.8(2) 6 2
O9 Na1 Na1 50.12(10) . 2
O9 Na1 Na1 50.12(10) 4 2
O10 Na1 Na1 111.97(12) . 2
O10 Na1 Na1 51.97(12) 2 2
O11 Na1 Na1 117.8(2) . 3
O11 Na1 Na1 122.90(17) 6 3
O9 Na1 Na1 50.12(10) . 3
O9 Na1 Na1 50.12(10) 4 3
O10 Na1 Na1 51.97(12) . 3
O10 Na1 Na1 111.97(12) 2 3
Na1 Na1 Na1 60.0 2 3
O11 Na1 O21 58.0(7) . .
O11 Na1 O21 93.4(7) 6 .
O9 Na1 O21 96.2(7) . .
O9 Na1 O21 119.2(7) 4 .
O10 Na1 O21 36.3(7) . .
O10 Na1 O21 156.7(7) 2 .
Na1 Na1 O21 141.6(7) 2 .
Na1 Na1 O21 85.0(7) 3 .
O11 Na1 O21 93.4(7) . 6
O11 Na1 O21 58.0(7) 6 6
O9 Na1 O21 119.2(7) . 6
O9 Na1 O21 96.2(7) 4 6
O10 Na1 O21 156.7(7) . 6
O10 Na1 O21 36.3(7) 2 6
Na1 Na1 O21 85.0(7) 2 6
Na1 Na1 O21 141.6(7) 3 6
O21 Na1 O21 132.6(14) . 6
S5 O1 Co3 131.23(16) . .
S4 O3 Co3 133.22(16) . 2_655
O6 Na5 O6 90.05(13) . 3_675
O6 Na5 O6 90.05(13) . 2_765
O6 Na5 O6 90.05(13) 3_675 2_765
O6 Na5 O6 180.00(15) . 7_775
O6 Na5 O6 89.95(13) 3_675 7_775
O6 Na5 O6 89.95(13) 2_765 7_775
O6 Na5 O6 89.95(13) . 9_655
O6 Na5 O6 180.00(15) 3_675 9_655
O6 Na5 O6 89.95(13) 2_765 9_655
O6 Na5 O6 90.05(13) 7_775 9_655
O6 Na5 O6 89.95(13) . 8_565
O6 Na5 O6 89.95(13) 3_675 8_565
O6 Na5 O6 180.00(19) 2_765 8_565
O6 Na5 O6 90.05(13) 7_775 8_565
O6 Na5 O6 90.05(13) 9_655 8_565
Na1 O9 Na1 79.76(19) . 3
Na1 O9 Na1 79.76(19) . 2
Na1 O9 Na1 79.76(19) 3 2
O21 O10 O21 113(2) . 4
O21 O10 Na1 90.5(12) . .
O21 O10 Na1 148.8(12) 4 .
O21 O10 Na1 148.8(12) . 3
O21 O10 Na1 90.5(12) 4 3
Na1 O10 Na1 76.1(2) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O21 O10 1.70(4) .
O21 Na1 2.88(3) .
Cu1 S4 2.2644(10) 2_655
Cu1 S4 2.2644(10) 3_665
Cu1 S4 2.2644(10) .
Cu1 S5 2.2675(18) .
Co2 O4 2.069(3) 6_665
Co2 O4 2.069(3) 5_565
Co2 O4 2.069(3) 4
Co2 O5 2.123(3) 3_565
Co2 O5 2.123(3) .
Co2 O5 2.123(3) 2_665
Co3 O2 2.072(3) 9_655
Co3 O2 2.072(3) 3_665
Co3 O1 2.082(3) .
Co3 O1 2.082(3) 7_765
Co3 O3 2.144(3) 9_655
Co3 O3 2.144(3) 3_665
S4 O7 1.500(3) .
S4 O3 1.517(3) .
S4 O8 1.521(3) .
S5 O1 1.519(3) 3_665
S5 O1 1.519(3) .
S5 O1 1.519(3) 2_655
Na1 O11 2.071(6) .
Na1 O11 2.071(6) 6
Na1 O9 2.217(4) .
Na1 O9 2.217(4) 4
Na1 O10 2.307(5) .
Na1 O10 2.307(5) 2
Na1 Na1 2.842(4) 2
Na1 Na1 2.842(4) 3
Na1 O21 2.88(4) 6
O3 Co3 2.144(3) 2_655
O4 Co2 2.069(3) 4
O2 Co3 2.072(3) 2_655
O6 Na5 2.380(3) .
Na5 O6 2.380(3) 3_675
Na5 O6 2.380(3) 2_765
Na5 O6 2.380(3) 7_775
Na5 O6 2.380(3) 9_655
Na5 O6 2.380(3) 8_565
O9 Na1 2.217(5) 3
O9 Na1 2.217(5) 2
O10 O21 1.70(4) 4
O10 Na1 2.307(5) 3
