#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:06:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180490 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/59/7215917.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_7215917
loop_
_publ_author_name
'Sanda, Suresh'
'Goswami, Soumyabrata'
'Jena, Himanshu Sekhar'
'Parshamoni, Srinivasulu'
'Konar, Sanjit'
_publ_section_title
;
 A family of three magnetic metal organic frameworks: their synthesis,
 structural, magnetic and vapour adsorption study
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4742
_journal_paper_doi               10.1039/c3ce42451k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C15 H11 Co N2 O6 S2'
_chemical_formula_sum            'C15 H11 Co N2 O6 S2'
_chemical_formula_weight         438.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   15.7239(19)
_cell_length_b                   16.158(2)
_cell_length_c                   40.866(10)
_cell_measurement_reflns_used    2348
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      2.34
_cell_volume                     10383(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1297
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            22754
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0846
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2473
_refine_ls_wR_factor_ref         0.2475
_reflns_number_gt                2987
_reflns_number_total             2990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42451k2.cif
_cod_data_source_block           platon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7215917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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 0.3750 0.3750 0.11128(2) 0.0240(3) Uani 1 2 d S
S1 S 0.11158(9) 0.18630(9) 0.00533(3) 0.0385(4) Uani 1 1 d .
O1 O 0.4608(2) 0.2812(2) 0.11179(8) 0.0241(7) Uani 1 1 d .
O2 O 0.4150(3) 0.1933(3) 0.14940(10) 0.0396(9) Uani 1 1 d .
N1 N 0.2963(2) 0.3130(2) 0.07631(8) 0.0206(7) Uani 1 1 d .
O3 O 0.3039(3) 0.3113(3) 0.14884(11) 0.0454(10) Uani 1 1 d .
H3 H 0.2528 0.3164 0.1453 0.068 Uiso 1 1 calc R
C8 C 0.6250 0.2137(4) 0.1250 0.0251(12) Uani 1 2 d S
H8 H 0.6250 0.2712 0.1250 0.030 Uiso 1 2 calc SR
C7 C 0.5471(3) 0.1682(2) 0.12531(10) 0.0185(8) Uani 1 1 d .
C1 C 0.2999(3) 0.2303(3) 0.07241(12) 0.0311(10) Uani 1 1 d .
H1 H 0.3406 0.2006 0.0840 0.037 Uiso 1 1 calc R
C5 C 0.2381(3) 0.3568(3) 0.05840(12) 0.0297(10) Uani 1 1 d .
H5 H 0.2351 0.4140 0.0607 0.036 Uiso 1 1 calc R
C3 C 0.1847(4) 0.2283(4) 0.03400(14) 0.0403(12) Uani 1 1 d .
C2 C 0.2432(3) 0.1862(3) 0.05101(12) 0.0304(10) Uani 1 1 d .
H2 H 0.2471 0.1290 0.0490 0.037 Uiso 1 1 calc R
C4 C 0.1828(3) 0.3164(3) 0.03652(12) 0.0321(10) Uani 1 1 d .
H4 H 0.1452 0.3470 0.0238 0.038 Uiso 1 1 calc R
C6 C 0.4694(3) 0.2168(3) 0.12882(12) 0.0320(10) 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'
Co Co 0.3494 0.9721 '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'
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
O1 Co1 O1 178.82(18) 14 .
O1 Co1 N1 92.39(13) 14 14
O1 Co1 N1 88.40(13) . 14
O1 Co1 N1 88.39(13) 14 .
O1 Co1 N1 92.39(13) . .
N1 Co1 N1 96.20(19) 14 .
O1 Co1 O3 88.91(15) 14 14
O1 Co1 O3 90.25(15) . 14
N1 Co1 O3 87.24(16) 14 14
N1 Co1 O3 175.71(16) . 14
O1 Co1 O3 90.26(15) 14 .
O1 Co1 O3 88.91(15) . .
N1 Co1 O3 175.71(16) 14 .
N1 Co1 O3 87.24(16) . .
O3 Co1 O3 89.4(3) 14 .
C3 S1 S1 103.8(2) . 2
C6 O1 Co1 134.0(3) . .
C1 N1 C5 118.6(4) . .
C1 N1 Co1 121.3(3) . .
C5 N1 Co1 120.1(3) . .
Co1 O3 H3 109.5 . .
C7 C8 C7 118.1(6) . 4_655
C7 C8 H8 120.9 . .
C7 C8 H8 120.9 4_655 .
C7 C7 C8 120.9(3) 3 .
C7 C7 C6 122.6(3) 3 .
C8 C7 C6 116.3(4) . .
N1 C1 C2 122.5(5) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
N1 C5 C4 120.8(5) . .
N1 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C2 C3 C4 118.9(6) . .
C2 C3 S1 126.3(5) . .
C4 C3 S1 114.5(4) . .
C3 C2 C1 119.3(5) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C5 C4 C3 119.7(5) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
O2 C6 O1 123.0(5) . .
O2 C6 C7 118.2(5) . .
O1 C6 C7 118.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.029(3) 14
Co1 O1 2.029(3) .
Co1 N1 2.140(4) 14
Co1 N1 2.140(4) .
Co1 O3 2.160(5) 14
Co1 O3 2.160(5) .
S1 C3 1.776(6) .
S1 S1 2.026(3) 2
O1 C6 1.260(6) .
O2 C6 1.258(7) .
N1 C1 1.346(6) .
N1 C5 1.369(6) .
O3 H3 0.8200 .
C8 C7 1.428(5) .
C8 C7 1.428(5) 4_655
C8 H8 0.9300 .
C7 C7 1.397(8) 3
C7 C6 1.458(6) .
C1 C2 1.438(7) .
C1 H1 0.9300 .
C5 C4 1.408(7) .
C5 H5 0.9300 .
C3 C2 1.339(8) .
C3 C4 1.428(8) .
C2 H2 0.9300 .
C4 H4 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Co1 O1 C6 172.6(5) 14 .
N1 Co1 O1 C6 -91.2(5) . .
O3 Co1 O1 C6 85.4(5) 14 .
O3 Co1 O1 C6 -4.0(5) . .
O1 Co1 N1 C1 -156.7(4) 14 .
O1 Co1 N1 C1 22.4(4) . .
N1 Co1 N1 C1 111.0(4) 14 .
O3 Co1 N1 C1 -66.4(4) . .
O1 Co1 N1 C5 20.3(3) 14 .
O1 Co1 N1 C5 -160.6(3) . .
N1 Co1 N1 C5 -71.9(3) 14 .
O3 Co1 N1 C5 110.6(4) . .
C7 C8 C7 C7 -1.2(4) 4_655 3
C7 C8 C7 C6 174.3(4) 4_655 .
C5 N1 C1 C2 -2.1(7) . .
Co1 N1 C1 C2 175.0(4) . .
C1 N1 C5 C4 0.4(7) . .
Co1 N1 C5 C4 -176.7(4) . .
S1 S1 C3 C2 0.3(5) 2 .
S1 S1 C3 C4 175.3(4) 2 .
C4 C3 C2 C1 2.7(8) . .
S1 C3 C2 C1 177.6(4) . .
N1 C1 C2 C3 0.5(8) . .
N1 C5 C4 C3 2.8(8) . .
C2 C3 C4 C5 -4.4(8) . .
S1 C3 C4 C5 -179.8(4) . .
Co1 O1 C6 O2 6.8(8) . .
Co1 O1 C6 C7 -171.3(3) . .
C7 C7 C6 O2 42.8(8) 3 .
C8 C7 C6 O2 -132.6(4) . .
C7 C7 C6 O1 -139.0(6) 3 .
C8 C7 C6 O1 45.6(6) . .
