#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:50:11 +0100 (vie 25 de mar de 2016) $
#$Revision: 180098 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/44/7054437.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_7054437
loop_
_publ_author_name
'Murphy, Michael J.'
'Usov, Pavel M.'
'Rizzuto, Felix J.'
'Kepert, Cameron J.'
'D'Alessandro, Deanna M.'
_publ_section_title
;
 Magnetic, electrochemical and optical properties of a sulfate-bridged
 Co(ii) imidazole dimer
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              5856
_journal_paper_doi               10.1039/C4NJ01401D
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C20 H32 Co2 N8 O8 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C24 H38 Co2 N10 O8 S2'
_chemical_formula_weight         776.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 94.688(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9888(11)
_cell_length_b                   8.6363(9)
_cell_length_c                   17.4813(15)
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.336
_cell_measurement_theta_min      2.633
_cell_volume                     1653.5(3)
_computing_cell_refinement       'SAINT (Bruker-AXS,2012)'
_computing_data_collection       'APEX (Bruker-AXS,2012)'
_computing_data_reduction        'SAINT and XPREP (Bruker-AXS,2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49379
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.651
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.8196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                3155
_reflns_number_total             3393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01401d2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7054437.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7054437
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.0329(2) 0.2955(3) 0.22867(17) 0.0533(6) Uani 1 1 d . A 1
C11 C 0.0993(3) 0.3837(3) 0.20769(15) 0.0384(6) Uani 1 1 d . A 1
C12 C 0.1845(4) 0.4970(5) 0.1829(2) 0.0643(9) Uani 1 1 d . A 1
H12A H 0.1627 0.5997 0.2012 0.096 Uiso 1 1 calc R A 1
H12B H 0.1815 0.4975 0.1268 0.096 Uiso 1 1 calc R A 1
H12C H 0.2673 0.4705 0.2041 0.096 Uiso 1 1 calc R A 1
S1 S 0.63938(4) 0.17120(5) 0.48661(3) 0.01618(13) Uani 1 1 d . . .
O3 O 0.66291(13) 0.14410(16) 0.57069(8) 0.0209(3) Uani 1 1 d . . .
O2 O 0.53004(12) 0.27100(16) 0.46980(8) 0.0209(3) Uani 1 1 d . . .
O1 O 0.60139(12) 0.01341(16) 0.45395(8) 0.0196(3) Uani 1 1 d . . .
N2 N 0.39242(16) 0.1329(2) 0.18741(9) 0.0215(4) Uani 1 1 d . . .
O4 O 0.74587(13) 0.23316(18) 0.45354(9) 0.0242(3) Uani 1 1 d . . .
N4 N 0.09609(17) 0.3710(2) 0.42092(11) 0.0296(4) Uani 1 1 d . . .
N3 N 0.24184(16) 0.1963(2) 0.43199(10) 0.0221(4) Uani 1 1 d . . .
C10 C 0.3040(2) 0.4617(3) 0.39249(14) 0.0323(5) Uani 1 1 d . . .
H10A H 0.2591 0.5526 0.3718 0.048 Uiso 1 1 calc R . .
H10B H 0.3534 0.4191 0.3533 0.048 Uiso 1 1 calc R . .
H10C H 0.3575 0.4920 0.4376 0.048 Uiso 1 1 calc R . .
N1 N 0.42677(16) 0.1190(2) 0.31295(10) 0.0194(3) Uani 1 1 d . . .
C2 C 0.4980(2) 0.2157(3) 0.20668(12) 0.0260(5) Uani 1 1 d . . .
H12 H 0.5465 0.2686 0.1725 0.031 Uiso 1 1 calc R . .
C3 C 0.35177(18) 0.0762(2) 0.25286(12) 0.0186(4) Uani 1 1 d . . .
C5 C 0.23879(19) -0.0191(3) 0.25581(12) 0.0245(4) Uani 1 1 d . . .
H15A H 0.1671 0.0488 0.2520 0.037 Uiso 1 1 calc R . .
H15B H 0.2423 -0.0762 0.3044 0.037 Uiso 1 1 calc R . .
H15C H 0.2329 -0.0925 0.2129 0.037 Uiso 1 1 calc R . .
C8 C 0.21624(19) 0.3427(2) 0.41483(12) 0.0234(4) Uani 1 1 d . . .
C4 C 0.3359(2) 0.1128(3) 0.10923(12) 0.0299(5) Uani 1 1 d . . .
H18A H 0.2583 0.1692 0.1036 0.045 Uiso 1 1 calc R . .
H18B H 0.3210 0.0025 0.0993 0.045 Uiso 1 1 calc R . .
H18C H 0.3906 0.1533 0.0725 0.045 Uiso 1 1 calc R . .
C7 C 0.0431(2) 0.2340(3) 0.44273(15) 0.0360(6) Uani 1 1 d . . .
H19 H -0.0402 0.2183 0.4513 0.043 Uiso 1 1 calc R . .
C6 C 0.1332(2) 0.1272(3) 0.44941(14) 0.0300(5) Uani 1 1 d . . .
H20 H 0.1239 0.0220 0.4637 0.036 Uiso 1 1 calc R . .
C1 C 0.5185(2) 0.2067(3) 0.28390(12) 0.0246(4) Uani 1 1 d . . .
H21 H 0.5852 0.2529 0.3136 0.029 Uiso 1 1 calc R . .
C9 C 0.0325(3) 0.5170(4) 0.40341(17) 0.0482(7) Uani 1 1 d . . .
H23A H 0.0768 0.6018 0.4306 0.072 Uiso 1 1 calc R . .
H23B H -0.0505 0.5110 0.4199 0.072 Uiso 1 1 calc R . .
H23C H 0.0286 0.5360 0.3480 0.072 Uiso 1 1 calc R . .
Co1 Co 0.40687(2) 0.08821(3) 0.427560(14) 0.01652(11) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
N5 C11 C12 178.6(3) . .
O4 S1 O2 111.87(9) . .
O4 S1 O3 111.77(9) . .
O2 S1 O3 110.98(8) . .
O4 S1 O1 112.73(9) . .
O2 S1 O1 104.60(8) . .
O3 S1 O1 104.45(8) . .
O4 S1 Co1 134.87(6) . 3_656
O2 S1 Co1 113.26(6) . 3_656
O3 S1 Co1 50.40(6) . 3_656
O1 S1 Co1 54.67(5) . 3_656
O4 S1 Co1 134.18(7) . .
O2 S1 Co1 51.04(6) . .
O3 S1 Co1 114.04(6) . .
O1 S1 Co1 54.02(5) . .
Co1 S1 Co1 77.753(14) 3_656 .
S1 O3 Co1 97.32(7) . 3_656
S1 O2 Co1 96.72(7) . .
S1 O1 Co1 92.68(7) . .
S1 O1 Co1 91.96(7) . 3_656
Co1 O1 Co1 101.03(5) . 3_656
C3 N2 C2 108.05(17) . .
C3 N2 C4 127.00(19) . .
C2 N2 C4 124.95(18) . .
C8 N4 C7 107.53(19) . .
C8 N4 C9 126.2(2) . .
C7 N4 C9 126.1(2) . .
C8 N3 C6 106.79(19) . .
C8 N3 Co1 126.82(15) . .
C6 N3 Co1 126.30(15) . .
C3 N1 C1 106.46(17) . .
C3 N1 Co1 128.71(14) . .
C1 N1 Co1 124.48(14) . .
C1 C2 N2 106.39(18) . .
N1 C3 N2 109.88(17) . .
N1 C3 C5 125.98(18) . .
N2 C3 C5 124.13(19) . .
N3 C8 N4 110.2(2) . .
N3 C8 C10 126.2(2) . .
N4 C8 C10 123.6(2) . .
C6 C7 N4 106.6(2) . .
C7 C6 N3 108.9(2) . .
C2 C1 N1 109.21(18) . .
N3 Co1 N1 98.25(7) . .
N3 Co1 O3 96.13(7) . 3_656
N1 Co1 O3 101.64(6) . 3_656
N3 Co1 O2 100.69(6) . .
N1 Co1 O2 97.17(6) . .
O3 Co1 O2 152.62(5) 3_656 .
N3 Co1 O1 162.82(6) . .
N1 Co1 O1 93.58(6) . .
O3 Co1 O1 93.63(5) 3_656 .
O2 Co1 O1 65.31(5) . .
N3 Co1 O1 92.31(6) . 3_656
N1 Co1 O1 164.19(6) . 3_656
O3 Co1 O1 65.35(5) 3_656 3_656
O2 Co1 O1 92.37(5) . 3_656
O1 Co1 O1 78.97(5) . 3_656
N3 Co1 S1 98.40(5) . 3_656
N1 Co1 S1 132.37(5) . 3_656
O3 Co1 S1 32.29(4) 3_656 3_656
O2 Co1 S1 122.81(4) . 3_656
O1 Co1 S1 82.50(4) . 3_656
O1 Co1 S1 33.37(4) 3_656 3_656
N3 Co1 S1 131.37(5) . .
N1 Co1 S1 99.31(5) . .
O3 Co1 S1 123.74(4) 3_656 .
O2 Co1 S1 32.24(4) . .
O1 Co1 S1 33.30(4) . .
O1 Co1 S1 82.17(4) 3_656 .
S1 Co1 S1 102.247(15) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C11 1.136(4) .
C11 C12 1.445(4) .
S1 O4 1.4493(14) .
S1 O2 1.4883(14) .
S1 O3 1.4899(14) .
S1 O1 1.5226(14) .
S1 Co1 2.7665(6) 3_656
S1 Co1 2.7706(6) .
O3 Co1 2.1490(14) 3_656
O2 Co1 2.1693(14) .
O1 Co1 2.2446(14) .
O1 Co1 2.2582(14) 3_656
N2 C3 1.354(3) .
N2 C2 1.381(3) .
N2 C4 1.465(3) .
N4 C8 1.355(3) .
N4 C7 1.385(4) .
N4 C9 1.462(3) .
N3 C8 1.324(3) .
N3 C6 1.390(3) .
N3 Co1 2.0466(18) .
C10 C8 1.484(3) .
N1 C3 1.333(3) .
N1 C1 1.390(3) .
N1 Co1 2.0504(17) .
C2 C1 1.353(3) .
C3 C5 1.494(3) .
C7 C6 1.351(4) .
