#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:06:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180490 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/59/7215919.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_7215919
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         '2(C15 H9 N2 Ni O6 S2), 2(C2 O), 11(O)'
_chemical_formula_sum            'C34 H18 N4 Ni2 O25 S4'
_chemical_formula_weight         1128.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.324(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8979(12)
_cell_length_b                   15.7892(12)
_cell_length_c                   20.3288(16)
_cell_measurement_reflns_used    2557
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.03
_cell_measurement_theta_min      2.31
_cell_volume                     4897.1(7)
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12718
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0931
_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)+(0.1000P)²+0.0579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                1878
_reflns_number_total             2187
_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 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               7215919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ni1 Ni 0.21744(11) 0.05982(10) 0.22301(9) 0.0203(7) Uani 1 1 d .
S1 S -0.1106(2) -0.2183(2) 0.13621(19) 0.0310(11) Uani 1 1 d .
S2 S -0.2250(2) -0.1577(2) 0.0932(2) 0.0311(11) Uani 1 1 d .
O1 O 0.2159(6) 0.2736(6) 0.2311(5) 0.028(2) Uani 1 1 d .
O2 O 0.1335(5) 0.1568(6) 0.2223(5) 0.027(3) Uani 1 1 d .
O3 O 0.3043(5) -0.0392(5) 0.2259(5) 0.021(2) Uani 1 1 d .
O4 O 0.3640(6) -0.0545(6) 0.3387(5) 0.034(3) Uani 1 1 d .
O6 O 0.3251(6) 0.1445(6) 0.2567(5) 0.030(3) Uani 1 1 d .
O5 O 0.2240(6) 0.0431(6) 0.3266(5) 0.028(2) Uani 1 1 d .
N1 N 0.1110(7) -0.0229(7) 0.1944(6) 0.024(3) Uani 1 1 d .
N2 N -0.2196(8) -0.0860(7) -0.1229(6) 0.022(3) Uani 1 1 d .
C1 C 0.0259(9) 0.0024(9) 0.1728(7) 0.020(3) Uani 1 1 d U
H1 H 0.0149 0.0603 0.1708 0.025 Uiso 1 1 calc R
C2 C -0.0446(9) -0.0508(9) 0.1538(7) 0.026(3) Uani 1 1 d U
H2 H -0.1014 -0.0296 0.1391 0.031 Uiso 1 1 calc R
C3 C -0.0292(9) -0.1374(9) 0.1569(7) 0.026(3) Uani 1 1 d U
C4 C 0.0586(10) -0.1650(9) 0.1803(8) 0.033(4) Uani 1 1 d U
H4 H 0.0717 -0.2225 0.1833 0.039 Uiso 1 1 calc R
C6 C -0.2184(9) -0.1327(9) 0.0095(7) 0.026(3) Uani 1 1 d U
C15 C 0.0000 0.4178(12) 0.2500 0.026(5) Uani 1 2 d SU
H15 H 0.0000 0.4767 0.2500 0.031 Uiso 1 2 calc SR
C14 C 0.0703(8) 0.3750(8) 0.2367(6) 0.017(3) Uani 1 1 d U
C12 C 0.0706(8) 0.2875(8) 0.2382(6) 0.017(3) Uani 1 1 d U
C13 C 0.0000 0.2456(12) 0.2500 0.017(4) Uani 1 2 d SU
H13 H 0.0000 0.1867 0.2500 0.020 Uiso 1 2 calc SR
C11 C 0.1464(9) 0.2346(10) 0.2295(7) 0.019(3) Uani 1 1 d U
C5 C 0.1224(10) -0.1078(10) 0.1981(8) 0.035(4) Uani 1 1 d U
H5A H 0.1795 -0.1278 0.2145 0.042 Uiso 1 1 calc R
C7 C -0.1457(10) -0.1445(10) -0.0132(8) 0.036(4) Uani 1 1 d U
H7 H -0.0951 -0.1686 0.0153 0.044 Uiso 1 1 calc R
C9 C -0.2896(10) -0.0760(9) -0.1002(8) 0.028(4) Uani 1 1 d U
H9 H -0.3401 -0.0536 -0.1300 0.033 Uiso 1 1 calc R
C8 C -0.1488(10) -0.1201(10) -0.0793(8) 0.033(4) Uani 1 1 d U
H8 H -0.0990 -0.1278 -0.0941 0.039 Uiso 1 1 calc R
C10 C -0.2915(10) -0.0971(10) -0.0350(8) 0.036(4) Uani 1 1 d U
H10 H -0.3416 -0.0873 -0.0211 0.043 Uiso 1 1 calc R
O8 O 0.0000 0.6363(10) 0.2500 0.069(6) Uani 1 2 d S
O11 O 0.2832(12) 0.8644(8) 0.1045(6) 0.090(5) Uani 1 1 d .
O9 O 0.0393(13) 0.6217(14) 0.1165(12) 0.148(8) Uani 1 1 d .
O10 O 0.2428(16) 0.6927(9) 0.0999(7) 0.150(10) Uani 1 1 d .
O12 O 0.139(2) 0.878(2) 0.9921(14) 0.27(2) Uani 1 1 d .
C18 C 0.5374(14) 0.9163(16) 0.4324(11) 0.083(7) Uani 1 1 d U
O7 O 0.4799(18) 0.9621(17) 0.4584(11) 0.170(9) Uani 1 1 d .
C16 C 0.3601(9) -0.0702(8) 0.2772(7) 0.017(3) Uiso 1 1 d .
O13 O 0.5703(18) 0.772(2) 0.5148(15) 0.214(13) Uani 1 1 d .
C17 C 0.6205(16) 0.8500(18) 0.4754(12) 0.099(8) Uani 1 1 d U
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O2 Ni1 O3 178.8(4) . .
O2 Ni1 N1 89.4(4) . .
O3 Ni1 N1 91.0(4) . .
O2 Ni1 N2 92.0(4) . 5
O3 Ni1 N2 89.1(4) . 5
N1 Ni1 N2 95.0(4) . 5
O2 Ni1 O5 87.1(4) . .
O3 Ni1 O5 91.8(4) . .
N1 Ni1 O5 90.5(4) . .
N2 Ni1 O5 174.5(4) 5 .
O2 Ni1 O6 89.7(4) . .
O3 Ni1 O6 89.8(3) . .
N1 Ni1 O6 177.4(4) . .
N2 Ni1 O6 87.6(4) 5 .
O5 Ni1 O6 87.0(4) . .
C3 S1 S2 105.5(5) . .
C6 S2 S1 103.3(5) . .
C11 O2 Ni1 131.0(9) . .
C16 O3 Ni1 128.6(9) . .
C5 N1 C1 114.5(12) . .
C5 N1 Ni1 121.3(9) . .
C1 N1 Ni1 124.2(9) . .
C9 N2 C8 116.8(12) . .
C9 N2 Ni1 124.1(10) . 5
C8 N2 Ni1 119.0(9) . 5
N1 C1 C2 125.0(13) . .
N1 C1 H1 117.5 . .
C2 C1 H1 117.5 . .
C1 C2 C3 118.2(13) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C2 C3 C4 117.7(13) . .
C2 C3 S1 126.1(11) . .
C4 C3 S1 116.2(11) . .
C5 C4 C3 119.3(14) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C7 C6 C10 118.0(14) . .
C7 C6 S2 125.1(12) . .
C10 C6 S2 117.0(11) . .
C14 C15 C14 122.1(17) . 2
C14 C15 H15 119.0 . .
C14 C15 H15 119.0 2 .
C12 C14 C15 118.6(12) . .
C12 C14 C16 125.8(12) . 4
C15 C14 C16 115.6(12) . 4
C13 C12 C14 118.9(12) . .
C13 C12 C11 117.9(13) . .
C14 C12 C11 123.1(12) . .
C12 C13 C12 122.8(17) . 2
C12 C13 H13 118.6 . .
C12 C13 H13 118.6 2 .
O2 C11 O1 126.8(12) . .
O2 C11 C12 116.4(12) . .
O1 C11 C12 116.7(13) . .
C4 C5 N1 125.3(14) . .
C4 C5 H5A 117.3 . .
N1 C5 H5A 117.3 . .
C6 C7 C8 119.1(14) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
N2 C9 C10 123.6(14) . .
N2 C9 H9 118.2 . .
C10 C9 H9 118.2 . .
N2 C8 C7 123.3(13) . .
N2 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
C9 C10 C6 119.3(14) . .
C9 C10 H10 120.4 . .
C6 C10 H10 120.4 . .
O7 C18 C17 128(2) . .
O4 C16 O3 124.8(12) . .
O4 C16 C14 118.0(12) . 4_545
O3 C16 C14 117.1(12) . 4_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.029(9) .
Ni1 O3 2.076(8) .
Ni1 N1 2.086(11) .
Ni1 N2 2.087(11) 5
Ni1 O5 2.095(9) .
Ni1 O6 2.128(9) .
S1 C3 1.781(14) .
S1 S2 2.023(5) .
S2 C6 1.778(15) .
O1 C11 1.257(16) .
O2 C11 1.248(16) .
O3 C16 1.261(16) .
O4 C16 1.259(16) .
N1 C5 1.353(18) .
N1 C1 1.359(17) .
N2 C9 1.329(17) .
N2 C8 1.334(18) .
N2 Ni1 2.087(11) 5
C1 C2 1.368(19) .
C1 H1 0.9300 .
C2 C3 1.39(2) .
C2 H2 0.9300 .
C3 C4 1.41(2) .
C4 C5 1.33(2) .
C4 H4 0.9300 .
C6 C7 1.37(2) .
C6 C10 1.38(2) .
C15 C14 1.395(16) .
C15 C14 1.395(16) 2
C15 H15 0.9300 .
C14 C12 1.382(19) .
C14 C16 1.494(19) 4
C12 C13 1.381(15) .
C12 C11 1.516(19) .
C13 C12 1.381(15) 2
C13 H13 0.9300 .
C5 H5A 0.9300 .
C7 C8 1.39(2) .
C7 H7 0.9300 .
C9 C10 1.37(2) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C10 H10 0.9300 .
C18 O7 1.38(3) .
C18 C17 1.72(3) .
C16 C14 1.494(19) 4_545
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
C3 S1 S2 C6 75.8(7) . .
N1 Ni1 O2 C11 -173.4(12) . .
N2 Ni1 O2 C11 -78.4(12) 5 .
O5 Ni1 O2 C11 96.1(12) . .
O6 Ni1 O2 C11 9.1(12) . .
N1 Ni1 O3 C16 -112.8(11) . .
N2 Ni1 O3 C16 152.2(11) 5 .
O5 Ni1 O3 C16 -22.3(10) . .
O6 Ni1 O3 C16 64.7(10) . .
O2 Ni1 N1 C5 -166.7(12) . .
O3 Ni1 N1 C5 12.2(11) . .
N2 Ni1 N1 C5 101.3(12) 5 .
O5 Ni1 N1 C5 -79.6(11) . .
O2 Ni1 N1 C1 11.3(11) . .
O3 Ni1 N1 C1 -169.8(11) . .
N2 Ni1 N1 C1 -80.6(11) 5 .
O5 Ni1 N1 C1 98.4(11) . .
C5 N1 C1 C2 -2(2) . .
Ni1 N1 C1 C2 179.9(10) . .
N1 C1 C2 C3 0(2) . .
C1 C2 C3 C4 1(2) . .
C1 C2 C3 S1 178.8(10) . .
S2 S1 C3 C2 9.1(14) . .
S2 S1 C3 C4 -172.7(10) . .
C2 C3 C4 C5 0(2) . .
S1 C3 C4 C5 -178.5(12) . .
S1 S2 C6 C7 -7.1(14) . .
S1 S2 C6 C10 174.4(10) . .
C14 C15 C14 C12 -1.3(8) 2 .
C14 C15 C14 C16 179.4(12) 2 4
C15 C14 C12 C13 2.6(17) . .
C16 C14 C12 C13 -178.2(11) 4 .
C15 C14 C12 C11 -175.6(10) . .
C16 C14 C12 C11 4(2) 4 .
C14 C12 C13 C12 -1.3(9) . 2
C11 C12 C13 C12 177.0(12) . 2
Ni1 O2 C11 O1 9(2) . .
Ni1 O2 C11 C12 -169.8(8) . .
C13 C12 C11 O2 11.4(17) . .
C14 C12 C11 O2 -170.3(12) . .
C13 C12 C11 O1 -167.7(10) . .
C14 C12 C11 O1 10.5(19) . .
C3 C4 C5 N1 -2(2) . .
C1 N1 C5 C4 3(2) . .
Ni1 N1 C5 C4 -179.2(12) . .
C10 C6 C7 C8 0(2) . .
S2 C6 C7 C8 -178.3(11) . .
C8 N2 C9 C10 1(2) . .
Ni1 N2 C9 C10 177.0(11) 5 .
C9 N2 C8 C7 0(2) . .
Ni1 N2 C8 C7 -175.9(11) 5 .
C6 C7 C8 N2 -1(2) . .
N2 C9 C10 C6 -2(2) . .
C7 C6 C10 C9 1(2) . .
S2 C6 C10 C9 179.6(11) . .
Ni1 O3 C16 O4 11.6(19) . .
Ni1 O3 C16 C14 -164.2(8) . 4_545
