#------------------------------------------------------------------------------
#$Date: 2017-03-04 03:42:28 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/53/4345352.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_4345352
loop_
_publ_author_name
'Bruno, Rosaria'
'Vallejo, Julia'
'Marino, Nadia'
'De Munno, Giovanni'
'Krzystek, J.'
'Cano, Joan'
'Pardo, Emilio'
'Armentano, Donatella'
_publ_section_title
;
 Cytosine Nucleobase Ligand: A Suitable Choice for Modulating Magnetic
 Anisotropy in Tetrahedrally Coordinated Mononuclear Co(II) Compounds.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1857
_journal_page_last               1864
_journal_paper_doi               10.1021/acs.inorgchem.6b02448
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C10 H10 Co N8 O2 S2'
_chemical_formula_weight         397.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                103.615(2)
_cell_angle_beta                 96.610(2)
_cell_angle_gamma                101.962(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7520(4)
_cell_length_b                   8.7900(4)
_cell_length_c                   12.3723(6)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.5
_cell_volume                     789.57(7)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.698
_diffrn_reflns_theta_min         1.719
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.570
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.570
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0378P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4289
_reflns_number_total             4829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02448_si_002.cif
_cod_data_source_block           1
_cod_database_code               4345352
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.69709(2) 0.78336(2) 0.74426(2) 0.03005(7) Uani 1 1 d . .
S1C S 1.12471(6) 0.48890(6) 0.67214(5) 0.05688(13) Uani 1 1 d . .
S2C S 0.49770(7) 0.31178(5) 0.84311(4) 0.05671(13) Uani 1 1 d . .
O2 O 0.41030(14) 0.90836(13) 0.78596(8) 0.0392(2) Uani 1 1 d . .
N1 N 0.24652(16) 0.90254(15) 0.61806(10) 0.0361(3) Uani 1 1 d . .
H1A H 0.1687 0.9460 0.6529 0.043 Uiso 1 1 calc R U
O21 O 0.96341(15) 1.03177(14) 0.70326(9) 0.0423(2) Uani 1 1 d . .
N3 N 0.50968(14) 0.80828(13) 0.62546(9) 0.0290(2) Uani 1 1 d . .
N31 N 0.83102(14) 0.99914(13) 0.85337(9) 0.0291(2) Uani 1 1 d . .
N2C N 0.59352(19) 0.62992(17) 0.82883(12) 0.0460(3) Uani 1 1 d . .
N1C N 0.8569(2) 0.65736(17) 0.67056(13) 0.0472(3) Uani 1 1 d . .
C41 C 0.81043(18) 1.06147(17) 0.96168(11) 0.0334(3) Uani 1 1 d . .
C21 C 0.94680(18) 1.08743(17) 0.80245(12) 0.0327(3) Uani 1 1 d . .
C2 C 0.38795(17) 0.87481(15) 0.68073(11) 0.0293(3) Uani 1 1 d . .
N11 N 1.04356(18) 1.23924(17) 0.86509(13) 0.0478(3) Uani 1 1 d . .
H11A H 1.1186 1.2971 0.8334 0.057 Uiso 1 1 calc R U
C5 C 0.3410(2) 0.8004(2) 0.44632(12) 0.0428(3) Uani 1 1 d . .
H5 H 0.3261 0.7752 0.3663 0.051 Uiso 1 1 calc R U
C6 C 0.2224(2) 0.8647(2) 0.50262(13) 0.0407(3) Uani 1 1 d . .
H6 H 0.1212 0.8837 0.4617 0.049 Uiso 1 1 calc R U
C51 C 0.9120(2) 1.2203(2) 1.02500(13) 0.0452(4) Uani 1 1 d . .
H51 H 0.8981 1.2653 1.1003 0.054 Uiso 1 1 calc R U
C4 C 0.48864(19) 0.77212(18) 0.51123(12) 0.0351(3) Uani 1 1 d . .
N41 N 0.70003(19) 0.97145(18) 1.00831(11) 0.0454(3) Uani 1 1 d . .
H41A H 0.6413 0.8732 0.9696 0.054 Uiso 1 1 calc R U
H41B H 0.6851 1.0096 1.0781 0.054 Uiso 1 1 calc R U
N4 N 0.6105(2) 0.7083(2) 0.46106(12) 0.0568(4) Uani 1 1 d . .
H4A H 0.7012 0.6908 0.5020 0.068 Uiso 1 1 calc R U
H4B H 0.6000 0.6837 0.3870 0.068 Uiso 1 1 calc R U
C1C C 0.96765(19) 0.58409(17) 0.66977(12) 0.0364(3) Uani 1 1 d . .
C2C C 0.55267(19) 0.49827(18) 0.83672(12) 0.0368(3) Uani 1 1 d . .
C61 C 1.0274(2) 1.3027(2) 0.97364(17) 0.0527(4) Uani 1 1 d . .
H61 H 1.0986 1.4069 1.0138 0.063 Uiso 1 1 calc R 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'
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
N1C Co1 N2C 97.89(6)
N1C Co1 N3 109.91(5)
N2C Co1 N3 112.08(5)
N1C Co1 N31 113.56(5)
N2C Co1 N31 110.36(5)
N3 Co1 N31 112.26(4)
C2 N1 C6 121.93(12)
C4 N3 C2 120.14(12)
C4 N3 Co1 132.44(9)
C2 N3 Co1 107.43(8)
C41 N31 C21 120.63(12)
C41 N31 Co1 128.21(9)
C21 N31 Co1 111.07(8)
C2C N2C Co1 149.49(13)
C1C N1C Co1 154.09(14)
N41 C41 N31 118.73(13)
N41 C41 C51 120.71(13)
N31 C41 C51 120.53(14)
O21 C21 N31 120.65(13)
O21 C21 N11 121.56(13)
N31 C21 N11 117.79(12)
O2 C2 N1 122.27(12)
O2 C2 N3 119.20(12)
N1 C2 N3 118.54(11)
C61 N11 C21 122.59(14)
C6 C5 C4 117.54(13)
C5 C6 N1 120.68(14)
C61 C51 C41 117.50(14)
N4 C4 N3 118.13(13)
N4 C4 C5 120.70(13)
N3 C4 C5 121.17(12)
N1C C1C S1C 177.90(15)
N2C C2C S2C 177.82(14)
C51 C61 N11 120.93(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 N1C 1.9868(13)
Co1 N2C 1.9919(14)
Co1 N3 2.0275(11)
Co1 N31 2.0380(11)
S1C C1C 1.6152(15)
S2C C2C 1.6292(16)
O2 C2 1.2482(16)
N1 C2 1.3662(18)
N1 C6 1.3692(19)
O21 C21 1.2417(17)
N3 C4 1.3560(17)
N3 C2 1.3745(16)
N31 C41 1.3643(16)
N31 C21 1.3698(17)
N2C C2C 1.165(2)
N1C C1C 1.174(2)
C41 N41 1.3188(19)
C41 C51 1.439(2)
C21 N11 1.3815(19)
N11 C61 1.359(2)
C5 C6 1.351(2)
C5 C4 1.420(2)
C51 C61 1.344(3)
C4 N4 1.3351(19)
