# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1536321'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     20/6
_chemical_name_systematic        'cobalt(II) benzoate trihydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H9 Co O4, C7 H5 O2, H2 O'
_chemical_formula_sum            'C14 H16 Co O7'
_chemical_formula_weight         355.20

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   6.2318(4)
_cell_length_b                   34.130(3)
_cell_length_c                   6.9115(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.703(7)
_cell_angle_gamma                90
_cell_volume                     1462.72(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    1719
_cell_measurement_theta_min      3.0690
_cell_measurement_theta_max      28.1500

_exptl_crystal_description       irregular
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    1.206
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_T_min  0.75973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Multi-scan absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            4782
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1636
_reflns_number_gt                1323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
;
SIR-92
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;
Brandenburg, K. (2007). DIAMOND. Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.0997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1636
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.500000 0.000000 0.01796(18) Uani 1 2 d S . P . .
O2 O 0.2767(3) 0.48858(5) 0.2096(3) 0.0200(4) Uani 1 1 d . . . . .
H2A H 0.296(5) 0.4663(8) 0.263(4) 0.030 Uiso 1 1 d . U . . .
H2B H 0.276(5) 0.5065(8) 0.278(5) 0.030 Uiso 1 1 d . U . . .
O4 O 0.250000 0.53981(7) 0.500000 0.0261(6) Uani 1 2 d S T P . .
H4A H 0.137(5) 0.5527(8) 0.464(4) 0.039 Uiso 1 1 d . U . . .
O1 O 0.5686(3) 0.44358(5) -0.0148(2) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.750000 0.42623(9) 0.000000 0.0204(7) Uani 1 2 d S T P . .
C2 C 0.750000 0.38278(9) 0.000000 0.0203(7) Uani 1 2 d S T P . .
C3 C 0.5616(4) 0.36237(7) -0.0562(4) 0.0278(6) Uani 1 1 d . . . . .
H3 H 0.431668 0.376260 -0.092317 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5624(5) 0.32193(8) -0.0596(4) 0.0353(7) Uani 1 1 d . . . . .
H4 H 0.434551 0.307992 -0.102803 0.042 Uiso 1 1 calc R U . . .
C5 C 0.750000 0.30175(11) 0.000000 0.0372(10) Uani 1 2 d S T P . .
H5 H 0.750005 0.273916 0.000003 0.045 Uiso 1 2 calc R U P . .
O3 O 0.3772(3) 0.42299(5) 0.3967(3) 0.0305(5) Uani 1 1 d . . . . .
C6 C 0.250000 0.40566(10) 0.500000 0.0244(8) Uani 1 2 d S T P . .
C7 C 0.250000 0.36171(10) 0.500000 0.0237(8) Uani 1 2 d S T P . .
C8 C 0.4124(5) 0.34126(8) 0.4210(4) 0.0320(6) Uani 1 1 d . . . . .
H8 H 0.523863 0.355063 0.365838 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4123(6) 0.30075(8) 0.4225(4) 0.0417(8) Uani 1 1 d . . . . .
H9 H 0.524875 0.286791 0.369812 0.050 Uiso 1 1 calc R U . . .
C10 C 0.250000 0.28056(11) 0.500000 0.0452(12) Uani 1 2 d S T P . .
H10 H 0.249997 0.252725 0.500002 0.054 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9775(16) . ?
Co1 O1 1.9776(16) 5_665 ?
Co1 O2 2.1418(18) . ?
Co1 O2 2.1418(18) 5_665 ?
Co1 O2 2.1745(18) 2 ?
Co1 O2 2.1745(18) 6_665 ?
O2 H2A 0.85(3) . ?
O2 H2B 0.77(3) . ?
O4 H4A 0.85(3) . ?
O4 H4A 0.85(3) 2_556 ?
O1 C1 1.271(2) . ?
C1 C2 1.483(4) . ?
C2 C3 1.387(3) 2_655 ?
C2 C3 1.387(3) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
O3 C6 1.265(2) . ?
C6 C7 1.500(5) . ?
C7 C8 1.386(3) 2_556 ?
C7 C8 1.386(3) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

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
_geom_angle_publ_flag
O1 Co1 O1 180.0 . 5_665 ?
O1 Co1 O2 90.93(7) . . ?
O1 Co1 O2 89.07(7) 5_665 . ?
O1 Co1 O2 89.07(7) . 5_665 ?
O1 Co1 O2 90.93(7) 5_665 5_665 ?
O2 Co1 O2 180.00(9) . 5_665 ?
O1 Co1 O2 87.25(7) . 2 ?
O1 Co1 O2 92.75(7) 5_665 2 ?
O2 Co1 O2 83.83(7) . 2 ?
O2 Co1 O2 96.17(7) 5_665 2 ?
O1 Co1 O2 92.75(7) . 6_665 ?
O1 Co1 O2 87.25(7) 5_665 6_665 ?
O2 Co1 O2 96.17(7) . 6_665 ?
O2 Co1 O2 83.83(7) 5_665 6_665 ?
O2 Co1 O2 180.00(9) 2 6_665 ?
Co1 O2 Co1 92.42(7) . 2 ?
Co1 O2 H2A 113(2) . . ?
Co1 O2 H2A 121.2(19) 2 . ?
Co1 O2 H2B 108(2) . . ?
Co1 O2 H2B 102(2) 2 . ?
H2A O2 H2B 117(3) . . ?
H4A O4 H4A 118(4) . 2_556 ?
C1 O1 Co1 130.13(18) . . ?
O1 C1 O1 124.5(3) 2_655 . ?
O1 C1 C2 117.76(15) 2_655 . ?
O1 C1 C2 117.76(15) . . ?
C3 C2 C3 119.7(3) 2_655 . ?
C3 C2 C1 120.15(16) 2_655 . ?
C3 C2 C1 120.15(16) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C4 120.3(3) . 2_655 ?
C4 C5 H5 119.8 . . ?
C4 C5 H5 119.8 2_655 . ?
O3 C6 O3 124.2(3) . 2_556 ?
O3 C6 C7 117.88(16) . . ?
O3 C6 C7 117.88(16) 2_556 . ?
C8 C7 C8 119.5(3) 2_556 . ?
C8 C7 C6 120.26(16) 2_556 . ?
C8 C7 C6 120.26(16) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C9 119.9(4) . 2_556 ?
C9 C10 H10 120.1 . . ?
C9 C10 H10 120.1 2_556 . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O1 -5.36(8) . . . 2_655 ?
Co1 O1 C1 C2 174.63(8) . . . . ?
O1 C1 C2 C3 13.57(16) 2_655 . . 2_655 ?
O1 C1 C2 C3 -166.43(16) . . . 2_655 ?
O1 C1 C2 C3 -166.43(16) 2_655 . . . ?
O1 C1 C2 C3 13.57(16) . . . . ?
C3 C2 C3 C4 -1.2(2) 2_655 . . . ?
C1 C2 C3 C4 178.8(2) . . . . ?
C2 C3 C4 C5 2.4(4) . . . . ?
C3 C4 C5 C4 -1.2(2) . . . 2_655 ?
O3 C6 C7 C8 -167.57(16) . . . 2_556 ?
O3 C6 C7 C8 12.43(16) 2_556 . . 2_556 ?
O3 C6 C7 C8 12.43(16) . . . . ?
O3 C6 C7 C8 -167.57(16) 2_556 . . . ?
C8 C7 C8 C9 -0.4(2) 2_556 . . . ?
C6 C7 C8 C9 179.6(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C9 C10 C9 -0.4(2) . . . 2_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O3 0.85(3) 1.79(3) 2.630(2) 170(3) .
O2 H2B O4 0.77(3) 1.93(3) 2.679(2) 163(3) .
O4 H4A O3 0.85(3) 1.84(3) 2.681(2) 175(3) 6_565

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.098


_exptl_crystal_recrystallization_method 'Crystallization from mother liquer'
_exptl_crystal_preparation       ', Magnetic properties'
