#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:45:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180517 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/86/7218675.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_7218675
loop_
_publ_author_name
'Wang, Jing'
'Jing, Xuemin'
'Cao, Yu'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Structural diversity and magnetic properties of three metal--organic
 frameworks assembled from a T-shaped linker
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              604
_journal_paper_doi               10.1039/C4CE01799D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C16 H20 Co N2 O7 S2'
_chemical_formula_sum            'C16 H20 Co N2 O7 S2'
_chemical_formula_weight         475.39
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                90.00
_cell_formula_units_Z            24
_cell_length_a                   24.755(3)
_cell_length_b                   24.755(3)
_cell_length_c                   24.755(3)
_cell_measurement_temperature    293(2)
_cell_volume                     15170(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_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  0.1166
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            93505
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.8118
_exptl_absorpt_correction_T_min  0.7657
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0885
_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)+(0.1181P)²+36.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                3149
_reflns_number_total             4496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01799d2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Cubic' changed to 'cubic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7218674--7218676.cif.
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7218675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.41481(3) 0.21026(3) 0.20530(3) 0.0389(3) Uani 1 1 d . . .
S1 S 0.39915(11) 0.22666(14) 0.07214(10) 0.1051(10) Uani 1 1 d . . .
O1 O 0.2865(5) 0.1990(4) 0.3924(4) 0.0419(15) Uani 0.50 1 d PU A 1
O1' O 0.2853(5) 0.2141(4) 0.3866(4) 0.0419(15) Uani 0.50 1 d PU A 2
O2 O 0.3314(5) 0.2385(5) 0.4581(4) 0.078(3) Uani 0.50 1 d PU A 1
O2' O 0.3349(4) 0.2004(5) 0.4630(4) 0.073(3) Uani 0.50 1 d PU A 2
O3 O 0.6191(2) 0.2076(2) 0.1051(2) 0.0725(15) Uani 1 1 d . . .
O4 O 0.68154(19) 0.2001(2) 0.1667(2) 0.0650(14) Uani 1 1 d . . .
O5 O 0.4273(2) 0.2074(2) 0.1226(2) 0.0751(16) Uani 1 1 d . B .
N1 N 0.41756(18) 0.20810(19) 0.29055(19) 0.0419(12) Uani 1 1 d . . .
N2 N 0.49784(18) 0.20651(19) 0.2217(2) 0.0414(12) Uani 1 1 d . . .
C1 C 0.3746(2) 0.2096(3) 0.3235(2) 0.0448(15) Uani 1 1 d . . .
H1 H 0.3404 0.2104 0.3079 0.054 Uiso 1 1 calc R . .
C2 C 0.3779(2) 0.2100(3) 0.3786(3) 0.0567(18) Uani 1 1 d . A .
C3 C 0.4293(4) 0.2066(3) 0.4013(4) 0.085(3) Uani 1 1 d U . .
H3 H 0.4336 0.2058 0.4386 0.102 Uiso 1 1 calc R . .
C4 C 0.4743(4) 0.2045(3) 0.3674(4) 0.084(2) Uani 1 1 d U . .
H4 H 0.5088 0.2023 0.3821 0.101 Uiso 1 1 calc R . .
C5 C 0.4676(3) 0.2059(3) 0.3122(3) 0.0551(17) Uani 1 1 d . . .
C6 C 0.5128(2) 0.2038(3) 0.2733(3) 0.0486(16) Uani 1 1 d . . .
C7 C 0.5659(3) 0.2000(4) 0.2884(3) 0.075(2) Uani 1 1 d . . .
H7 H 0.5752 0.1976 0.3247 0.091 Uiso 1 1 calc R . .
C8 C 0.6047(3) 0.1996(3) 0.2497(3) 0.070(2) Uani 1 1 d . . .
H8 H 0.6409 0.1970 0.2595 0.084 Uiso 1 1 calc R . .
C9 C 0.5909(3) 0.2030(3) 0.1964(3) 0.0513(16) Uani 1 1 d . . .
C10 C 0.5360(2) 0.2067(2) 0.1840(3) 0.0468(15) Uani 1 1 d . . .
H10 H 0.5258 0.2093 0.1479 0.056 Uiso 1 1 calc R . .
C11 C 0.3287(3) 0.2119(4) 0.4132(3) 0.071(2) Uani 1 1 d . . .
C12 C 0.6334(3) 0.2031(3) 0.1527(3) 0.0563(18) Uani 1 1 d . . .
C13 C 0.3410(11) 0.1788(12) 0.0689(12) 0.142(5) Uani 0.50 1 d PU B 1
H13A H 0.3540 0.1432 0.0611 0.213 Uiso 0.50 1 calc PR B 1
H13B H 0.3166 0.1901 0.0409 0.213 Uiso 0.50 1 calc PR B 1
H13C H 0.3225 0.1787 0.1030 0.213 Uiso 0.50 1 calc PR B 1
C14 C 0.3583(13) 0.2813(11) 0.0857(13) 0.142(5) Uani 0.50 1 d PU B 1
H14A H 0.3800 0.3132 0.0891 0.213 Uiso 0.50 1 calc PR B 1
H14B H 0.3392 0.2752 0.1189 0.213 Uiso 0.50 1 calc PR B 1
H14C H 0.3328 0.2859 0.0568 0.213 Uiso 0.50 1 calc PR B 1
C13' C 0.3705(11) 0.1775(11) 0.0471(11) 0.142(5) Uani 0.50 1 d PU B 2
H13D H 0.3970 0.1521 0.0345 0.213 Uiso 0.50 1 calc PR B 2
H13E H 0.3486 0.1891 0.0172 0.213 Uiso 0.50 1 calc PR B 2
H13F H 0.3480 0.1606 0.0738 0.213 Uiso 0.50 1 calc PR B 2
C14' C 0.3431(12) 0.2560(12) 0.0885(13) 0.142(5) Uani 0.50 1 d PU B 2
H14D H 0.3507 0.2910 0.1035 0.213 Uiso 0.50 1 calc PR B 2
H14E H 0.3244 0.2345 0.1148 0.213 Uiso 0.50 1 calc PR B 2
H14F H 0.3209 0.2601 0.0570 0.213 Uiso 0.50 1 calc PR B 2
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'
Co Co 0.3494 0.9721 '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 Co1 O1' 11.6(5) 5 5
O1 Co1 O5 89.8(3) 5 .
O1' Co1 O5 101.1(3) 5 .
O1 Co1 N2 109.5(4) 5 .
O1' Co1 N2 111.3(3) 5 .
O5 Co1 N2 92.5(2) . .
O1 Co1 N1 96.4(3) 5 .
O1' Co1 N1 85.7(3) 5 .
O5 Co1 N1 169.04(19) . .
N2 Co1 N1 76.92(18) . .
O1 Co1 O4 92.7(3) 5 18_655
O1' Co1 O4 89.2(3) 5 18_655
O5 Co1 O4 94.0(2) . 18_655
N2 Co1 O4 156.87(19) . 18_655
N1 Co1 O4 94.73(19) . 18_655
O1 Co1 O3 151.2(4) 5 18_655
O1' Co1 O3 146.3(3) 5 18_655
O5 Co1 O3 91.3(2) . 18_655
N2 Co1 O3 99.25(19) . 18_655
N1 Co1 O3 87.59(19) . 18_655
O4 Co1 O3 58.45(19) 18_655 18_655
O5 S1 C13' 107.3(11) . .
O5 S1 C14' 109.3(11) . .
C13' S1 C14' 93.5(14) . .
O5 S1 C14 110.9(11) . .
C13' S1 C14 115.4(15) . .
C14' S1 C14 25.1(14) . .
O5 S1 C13 101.0(9) . .
C13' S1 C13 29.0(13) . .
C14' S1 C13 68.5(13) . .
C14 S1 C13 93.0(13) . .
C11 O1 Co1 133.3(8) . 9
C11 O1' Co1 127.2(8) . 9
C12 O3 Co1 85.5(4) . 24_656
C12 O4 Co1 93.1(5) . 24_656
S1 O5 Co1 137.7(3) . .
C1 N1 C5 119.2(5) . .
C1 N1 Co1 125.5(4) . .
C5 N1 Co1 115.3(4) . .
C10 N2 C6 118.4(5) . .
C10 N2 Co1 124.1(4) . .
C6 N2 Co1 117.4(4) . .
N1 C1 C2 124.0(6) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 117.1(6) . .
C1 C2 C11 121.6(6) . .
C3 C2 C11 121.2(7) . .
C2 C3 C4 119.4(9) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 119.9(9) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 120.4(7) . .
N1 C5 C6 115.9(6) . .
C4 C5 C6 123.7(7) . .
N2 C6 C7 122.1(6) . .
N2 C6 C5 114.4(5) . .
C7 C6 C5 123.5(6) . .
C8 C7 C6 119.2(7) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C9 120.3(7) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 117.4(6) . .
C8 C9 C12 121.2(6) . .
C10 C9 C12 121.4(6) . .
N2 C10 C9 122.5(6) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
O1 C11 O1' 18.5(7) . .
O1 C11 O2' 117.4(9) . .
O1' C11 O2' 128.2(9) . .
O1 C11 O2 123.1(9) . .
O1' C11 O2 118.0(9) . .
O2' C11 O2 43.6(6) . .
O1 C11 C2 117.0(8) . .
O1' C11 C2 113.5(7) . .
O2' C11 C2 116.7(8) . .
O2 C11 C2 117.9(8) . .
O3 C12 O4 123.0(7) . .
O3 C12 C9 118.9(6) . .
O4 C12 C9 118.1(7) . .
S1 C13 H13A 109.5 . .
S1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
S1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
S1 C14 H14A 109.5 . .
S1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
S1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
S1 C13' H13D 109.5 . .
S1 C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
S1 C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
S1 C14' H14D 109.5 . .
S1 C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
S1 C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.974(11) 5
Co1 O1' 1.996(11) 5
Co1 O5 2.071(5) .
Co1 N2 2.097(5) .
Co1 N1 2.112(5) .
Co1 O4 2.142(5) 18_655
Co1 O3 2.311(5) 18_655
S1 O5 1.508(5) .
S1 C13' 1.54(3) .
S1 C14' 1.62(3) .
S1 C14 1.72(3) .
S1 C13 1.87(3) .
O1 C11 1.207(13) .
O1 Co1 1.974(11) 9
O1' C11 1.261(13) .
O1' Co1 1.996(11) 9
O2 C11 1.293(12) .
O2' C11 1.274(13) .
O3 C12 1.237(9) .
O3 Co1 2.311(5) 24_656
O4 C12 1.242(8) .
O4 Co1 2.142(5) 24_656
N1 C1 1.342(7) .
N1 C5 1.351(8) .
N2 C10 1.329(8) .
N2 C6 1.331(8) .
C1 C2 1.367(9) .
C1 H1 0.9300 .
C2 C3 1.393(11) .
C2 C11 1.490(9) .
C3 C4 1.395(12) .
C3 H3 0.9300 .
C4 C5 1.377(11) .
C4 H4 0.9300 .
C5 C6 1.478(9) .
C6 C7 1.370(9) .
C7 C8 1.356(10) .
C7 H7 0.9300 .
C8 C9 1.366(10) .
C8 H8 0.9300 .
C9 C10 1.395(9) .
C9 C12 1.508(9) .
C10 H10 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C13' H13D 0.9600 .
C13' H13E 0.9600 .
C13' H13F 0.9600 .
C14' H14D 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
