#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:58:58 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179549 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/18/4501860.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_4501860
loop_
_publ_author_name
'Du, Zi-Yi'
'Wen, He-Rui'
'Liu, Cai-Ming'
'Sun, Yu-Hui'
'Lu, Ying-Bing'
'Xie, Yong-Rong'
_publ_section_title
;
 Layered Iron(III) and Cobalt(II) Phosphonates Decorated by Hydrophilic
 Sulfone Groups: Syntheses, Structures and Magnetic Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3721
_journal_paper_doi               10.1021/cg100559c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C8 H32 Co4 O26 P4 S4'
_chemical_formula_weight         1032.18
_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                 102.063(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4557(7)
_cell_length_b                   13.2169(12)
_cell_length_c                   28.218(3)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.95
_cell_volume                     3084.0(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1019
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17390
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.00088(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.0788
_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)+(0.0667P)²+25.9582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                2939
_reflns_number_total             5419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100559c_si_003.cif
_cod_data_source_block           1
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4501860
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
Co1 Co 0.29348(19) 0.31819(11) 0.24213(6) 0.0141(4) Uani 1 1 d .
Co2 Co 0.67947(18) 0.31812(11) 0.24259(6) 0.0142(4) Uani 1 1 d .
Co3 Co 0.79707(19) 0.05018(10) 0.24357(6) 0.0143(4) Uani 1 1 d .
Co4 Co 0.18260(19) 0.04889(11) 0.24188(6) 0.0142(4) Uani 1 1 d .
P1 P 0.4400(3) 0.1412(2) 0.18394(11) 0.0141(7) Uani 1 1 d .
P2 P 0.0421(3) 0.3700(2) 0.31174(10) 0.0123(7) Uani 1 1 d .
P3 P -0.0621(4) 0.2261(2) 0.18321(10) 0.0136(7) Uani 1 1 d .
P4 P 0.4569(3) 0.4986(2) 0.18640(10) 0.0133(7) Uani 1 1 d .
S1 S 0.4544(4) 0.0944(3) 0.07610(12) 0.0321(8) Uani 1 1 d .
S2 S 0.0756(5) 0.3615(3) 0.42197(12) 0.0339(9) Uani 1 1 d .
S3 S -0.0933(5) 0.2901(3) 0.07706(12) 0.0360(9) Uani 1 1 d .
S4 S 0.3749(5) 0.5188(3) 0.07688(12) 0.0365(9) Uani 1 1 d .
C1 C 0.4367(15) 0.1812(8) 0.1221(4) 0.021(3) Uani 1 1 d .
H1A H 0.3361 0.2175 0.1110 0.025 Uiso 1 1 calc R
H1B H 0.5231 0.2302 0.1237 0.025 Uiso 1 1 calc R
C2 C 0.2854(17) 0.0174(10) 0.0680(5) 0.040(4) Uani 1 1 d .
H2A H 0.2905 -0.0319 0.0433 0.059 Uiso 1 1 calc R
H2B H 0.1897 0.0578 0.0583 0.059 Uiso 1 1 calc R
H2C H 0.2821 -0.0166 0.0979 0.059 Uiso 1 1 calc R
C3 C 0.0735(15) 0.4326(8) 0.3695(4) 0.019(3) Uani 1 1 d .
H3A H 0.1758 0.4683 0.3740 0.023 Uiso 1 1 calc R
H3B H -0.0103 0.4835 0.3676 0.023 Uiso 1 1 calc R
C4 C 0.2521(19) 0.2876(10) 0.4284(5) 0.047(4) Uani 1 1 d .
H4A H 0.2620 0.2454 0.4565 0.070 Uiso 1 1 calc R
H4B H 0.3447 0.3311 0.4319 0.070 Uiso 1 1 calc R
H4C H 0.2456 0.2459 0.4001 0.070 Uiso 1 1 calc R
C5 C -0.0834(14) 0.1920(8) 0.1200(4) 0.020(3) Uani 1 1 d .
H5A H 0.0071 0.1488 0.1173 0.025 Uiso 1 1 calc R
H5B H -0.1807 0.1516 0.1108 0.025 Uiso 1 1 calc R
C6 C -0.162(2) 0.2287(13) 0.0218(5) 0.061(5) Uani 1 1 d .
H6A H -0.1717 0.2767 -0.0041 0.092 Uiso 1 1 calc R
H6B H -0.2659 0.1988 0.0215 0.092 Uiso 1 1 calc R
H6C H -0.0868 0.1767 0.0178 0.092 Uiso 1 1 calc R
C7 C 0.4260(15) 0.4371(9) 0.1280(4) 0.022(3) Uani 1 1 d .
H7A H 0.5240 0.4008 0.1259 0.026 Uiso 1 1 calc R
H7B H 0.3404 0.3875 0.1262 0.026 Uiso 1 1 calc R
C8 C 0.348(3) 0.4346(12) 0.0274(5) 0.072(6) Uani 1 1 d .
H8A H 0.3194 0.4720 -0.0023 0.108 Uiso 1 1 calc R
H8B H 0.2625 0.3878 0.0296 0.108 Uiso 1 1 calc R
H8C H 0.4462 0.3980 0.0281 0.108 Uiso 1 1 calc R
O1 O 0.2796(9) 0.0909(6) 0.1852(3) 0.0206(19) Uani 1 1 d .
O2 O 0.5801(9) 0.0696(6) 0.1993(3) 0.0213(19) Uani 1 1 d .
O3 O 0.4595(9) 0.2430(5) 0.2115(3) 0.0175(18) Uani 1 1 d .
O4 O 0.5962(13) 0.0337(9) 0.0920(4) 0.064(3) Uani 1 1 d .
O5 O 0.4490(15) 0.1549(8) 0.0326(4) 0.061(3) Uani 1 1 d .
O6 O -0.1244(9) 0.4018(5) 0.2836(3) 0.0162(17) Uani 1 1 d .
O7 O 0.1787(9) 0.4049(5) 0.2869(3) 0.0143(17) Uani 1 1 d .
O8 O 0.0498(9) 0.2572(5) 0.3205(3) 0.0154(18) Uani 1 1 d .
O9 O -0.0621(14) 0.2944(8) 0.4135(4) 0.059(3) Uani 1 1 d .
O10 O 0.0881(15) 0.4321(8) 0.4618(3) 0.065(4) Uani 1 1 d .
O11 O -0.2209(9) 0.2753(5) 0.1877(3) 0.0206(19) Uani 1 1 d .
O12 O -0.0385(9) 0.1238(5) 0.2102(3) 0.0148(17) Uani 1 1 d .
O13 O 0.0791(10) 0.2966(5) 0.1967(3) 0.0219(19) Uani 1 1 d .
O14 O 0.0694(13) 0.3285(8) 0.0798(4) 0.059(3) Uani 1 1 d .
O15 O -0.2110(15) 0.3626(8) 0.0839(4) 0.063(3) Uani 1 1 d .
O16 O 0.3187(9) 0.4618(5) 0.2099(3) 0.0157(17) Uani 1 1 d .
O17 O 0.4533(8) 0.6113(5) 0.1789(3) 0.0141(17) Uani 1 1 d .
O18 O 0.6210(9) 0.4636(5) 0.2153(3) 0.0155(17) Uiso 1 1 d .
O19 O 0.2220(15) 0.5681(8) 0.0785(4) 0.061(3) Uani 1 1 d .
O20 O 0.5092(14) 0.5843(9) 0.0743(4) 0.062(3) Uani 1 1 d .
O1W O 0.5219(9) 0.3628(5) 0.2932(3) 0.0187(18) Uani 1 1 d .
O2W O 0.7687(9) 0.1854(5) 0.2837(3) 0.0176(18) Uani 1 1 d .
O3W O 0.2689(9) 0.1813(5) 0.2821(3) 0.0165(18) Uani 1 1 d .
O4W O 1.0253(10) 0.0069(6) 0.2937(3) 0.0222(19) Uani 1 1 d .
O5W O 1.0743(15) 0.0620(7) 0.3839(3) 0.058(3) Uani 1 1 d .
O6W O 0.6008(13) 0.2869(7) 0.3827(3) 0.045(3) 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
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'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 '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'
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
O13 Co1 O3 105.5(3) . .
O13 Co1 O7 89.6(3) . .
O3 Co1 O7 164.9(3) . .
O13 Co1 O16 90.7(3) . .
O3 Co1 O16 96.5(3) . .
O7 Co1 O16 82.6(3) . .
O13 Co1 O3W 92.4(3) . .
O3 Co1 O3W 87.9(3) . .
O7 Co1 O3W 92.1(3) . .
O16 Co1 O3W 173.8(3) . .
O13 Co1 O1W 172.6(3) . .
O3 Co1 O1W 79.9(3) . .
O7 Co1 O1W 85.0(3) . .
O16 Co1 O1W 83.7(3) . .
O3W Co1 O1W 92.8(3) . .
O11 Co2 O18 94.6(3) 1_655 .
O11 Co2 O6 99.3(3) 1_655 1_655
O18 Co2 O6 79.6(3) . 1_655
O11 Co2 O3 91.3(3) 1_655 .
O18 Co2 O3 99.1(3) . .
O6 Co2 O3 169.4(3) 1_655 .
O11 Co2 O2W 91.7(3) 1_655 .
O18 Co2 O2W 167.9(3) . .
O6 Co2 O2W 89.2(3) 1_655 .
O3 Co2 O2W 91.1(3) . .
O11 Co2 O1W 168.6(3) 1_655 .
O18 Co2 O1W 82.3(3) . .
O6 Co2 O1W 90.9(3) 1_655 .
O3 Co2 O1W 78.5(3) . .
O2W Co2 O1W 93.5(3) . .
O2 Co3 O12 105.7(3) . 1_655
O2 Co3 O7 91.0(3) . 2_645
O12 Co3 O7 96.3(3) 1_655 2_645
O2 Co3 O16 88.6(3) . 2_645
O12 Co3 O16 165.6(3) 1_655 2_645
O7 Co3 O16 81.4(3) 2_645 2_645
O2 Co3 O2W 91.9(3) . .
O12 Co3 O2W 90.4(3) 1_655 .
O7 Co3 O2W 171.7(3) 2_645 .
O16 Co3 O2W 90.9(3) 2_645 .
O2 Co3 O4W 172.0(3) . .
O12 Co3 O4W 80.5(3) 1_655 .
O7 Co3 O4W 83.2(3) 2_645 .
O16 Co3 O4W 85.2(3) 2_645 .
O2W Co3 O4W 93.2(3) . .
O1 Co4 O6 95.1(3) . 2_545
O1 Co4 O3W 92.6(3) . .
O6 Co4 O3W 167.1(3) 2_545 .
O1 Co4 O12 90.4(3) . .
O6 Co4 O12 99.4(3) 2_545 .
O3W Co4 O12 90.8(3) . .
O1 Co4 O18 101.2(3) . 2_645
O6 Co4 O18 78.8(3) 2_545 2_645
O3W Co4 O18 89.6(3) . 2_645
O12 Co4 O18 168.3(3) . 2_645
O1 Co4 O4W 167.9(3) . 1_455
O6 Co4 O4W 82.3(3) 2_545 1_455
O3W Co4 O4W 92.2(3) . 1_455
O12 Co4 O4W 78.5(3) . 1_455
O18 Co4 O4W 89.8(3) 2_645 1_455
O2 P1 O1 111.7(5) . .
O2 P1 O3 114.0(4) . .
O1 P1 O3 111.8(4) . .
O2 P1 C1 108.2(5) . .
O1 P1 C1 108.4(5) . .
O3 P1 C1 102.1(5) . .
O8 P2 O6 111.2(4) . .
O8 P2 O7 111.1(4) . .
O6 P2 O7 112.2(4) . .
O8 P2 C3 108.3(5) . .
O6 P2 C3 106.9(5) . .
O7 P2 C3 107.0(5) . .
O13 P3 O11 112.6(5) . .
O13 P3 O12 113.9(4) . .
O11 P3 O12 111.0(4) . .
O13 P3 C5 108.3(5) . .
O11 P3 C5 106.3(5) . .
O12 P3 C5 104.1(5) . .
O17 P4 O18 111.4(4) . .
O17 P4 O16 112.3(4) . .
O18 P4 O16 111.2(4) . .
O17 P4 C7 108.8(5) . .
O18 P4 C7 107.0(5) . .
O16 P4 C7 105.8(5) . .
O4 S1 O5 116.6(7) . .
O4 S1 C2 109.0(7) . .
O5 S1 C2 109.4(7) . .
O4 S1 C1 109.2(6) . .
O5 S1 C1 105.7(6) . .
C2 S1 C1 106.6(6) . .
O9 S2 O10 116.7(7) . .
O9 S2 C3 109.0(6) . .
O10 S2 C3 107.2(6) . .
O9 S2 C4 108.2(7) . .
O10 S2 C4 110.8(7) . .
C3 S2 C4 104.1(7) . .
O15 S3 O14 116.0(7) . .
O15 S3 C6 108.8(8) . .
O14 S3 C6 110.2(8) . .
O15 S3 C5 109.6(6) . .
O14 S3 C5 108.2(6) . .
C6 S3 C5 103.4(7) . .
O20 S4 O19 116.6(7) . .
O20 S4 C8 108.3(8) . .
O19 S4 C8 109.7(9) . .
O20 S4 C7 110.1(7) . .
O19 S4 C7 108.1(6) . .
C8 S4 C7 103.2(7) . .
S1 C1 P1 122.1(6) . .
S2 C3 P2 119.5(6) . .
S3 C5 P3 118.3(6) . .
S4 C7 P4 115.5(6) . .
P1 O1 Co4 130.6(5) . .
P1 O2 Co3 145.1(5) . .
P1 O3 Co1 128.5(4) . .
P1 O3 Co2 127.3(4) . .
Co1 O3 Co2 102.5(3) . .
P2 O6 Co4 124.1(4) . 2
P2 O6 Co2 132.1(4) . 1_455
Co4 O6 Co2 101.3(3) 2 1_455
P2 O7 Co1 126.7(4) . .
P2 O7 Co3 126.7(4) . 2_655
Co1 O7 Co3 98.9(3) . 2_655
P3 O11 Co2 135.2(5) . 1_455
P3 O12 Co3 127.2(4) . 1_455
P3 O12 Co4 128.5(4) . .
Co3 O12 Co4 101.8(3) 1_455 .
P3 O13 Co1 144.5(5) . .
P4 O16 Co1 128.1(4) . .
P4 O16 Co3 125.3(4) . 2_655
Co1 O16 Co3 97.1(3) . 2_655
P4 O18 Co2 126.4(4) . .
P4 O18 Co4 130.4(4) . 2_655
Co2 O18 Co4 100.3(3) . 2_655
Co2 O1W Co1 93.9(3) . .
Co2 O2W Co3 117.3(3) . .
Co4 O3W Co1 117.9(4) . .
Co3 O4W Co4 94.3(3) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O13 2.010(8) .
Co1 O3 2.053(7) .
Co1 O7 2.089(7) .
Co1 O16 2.135(7) .
Co1 O3W 2.166(7) .
Co1 O1W 2.234(8) .
Co2 O11 1.995(7) 1_655
Co2 O18 2.092(7) .
Co2 O6 2.124(8) 1_655
Co2 O3 2.129(7) .
Co2 O2W 2.150(7) .
Co2 O1W 2.227(8) .
Co3 O2 2.008(8) .
Co3 O12 2.076(7) 1_655
Co3 O7 2.131(7) 2_645
Co3 O16 2.141(7) 2_645
Co3 O2W 2.155(7) .
Co3 O4W 2.216(8) .
Co4 O1 2.021(7) .
Co4 O6 2.095(7) 2_545
Co4 O3W 2.130(7) .
Co4 O12 2.139(7) .
Co4 O18 2.157(8) 2_645
Co4 O4W 2.243(7) 1_455
P1 O2 1.508(8) .
P1 O1 1.518(8) .
P1 O3 1.545(8) .
P1 C1 1.818(11) .
P2 O8 1.509(8) .
P2 O6 1.524(8) .
P2 O7 1.541(7) .
P2 C3 1.799(11) .
P3 O13 1.499(8) .
P3 O11 1.520(8) .
P3 O12 1.545(8) .
P3 C5 1.812(12) .
P4 O17 1.505(7) .
P4 O18 1.526(8) .
P4 O16 1.538(7) .
P4 C7 1.806(11) .
S1 O4 1.435(10) .
S1 O5 1.457(10) .
S1 C2 1.731(14) .
S1 C1 1.762(11) .
S2 O9 1.444(10) .
S2 O10 1.447(10) .
S2 C3 1.749(11) .
S2 C4 1.761(14) .
S3 O15 1.424(10) .
S3 O14 1.454(10) .
S3 C6 1.745(14) .
S3 C5 1.764(12) .
S4 O20 1.442(10) .
S4 O19 1.457(12) .
S4 C8 1.762(14) .
S4 C7 1.782(12) .
O6 Co4 2.095(7) 2
O6 Co2 2.124(8) 1_455
O7 Co3 2.131(7) 2_655
O11 Co2 1.995(7) 1_455
O12 Co3 2.076(7) 1_455
O16 Co3 2.141(7) 2_655
O18 Co4 2.157(8) 2_655
O4W Co4 2.243(7) 1_655
