# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_MOF1
_database_code_depnum_ccdc_archive 'CCDC 1860142'
_audit_update_record             
;
2018-10-25 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_MOF1                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The structure contains highly disordered solvent molecules. The refinement of solvent density was impossible. So, the disordered guest solvent molecules have been treated with SQUEEZE option of PLATON. 
;
_vrf_PLAT049_MOF1                
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.8571 Check
RESPONSE: The structure contains large voids filled with highly disordered molecules. So, the disordered guest solvent molecules have been treated with SQUEEZE option of PLATON. 
;
_vrf_PLAT213_MOF1                
;
PROBLEM: Atom Co1             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: The crystals of MOF1 were obtained through thermal conditions. The crystals were weakly diffracting. The data was even collected at low temperature (100K) to get better data.
;
_vrf_PLAT250_MOF1                
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.5 Note
RESPONSE: The structure contains large voids filled with highly disordered molecules which also results into flexibility of some of the atoms modelled on discrete atomic positions. This results in higher ratio of average U(I,j) tensor.  Disorder molecules have been treated with SQUEEZE option of PLATON 
;
# Added during the CSD deposition process: Thursday 25 October 2018 04:38 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H18 Co O10'
_chemical_formula_sum            'C34 H18 Co O10'
_chemical_formula_weight         645.41

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                   10.668(5)
_cell_length_b                   29.772(5)
_cell_length_c                   15.940(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.866(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5002(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6209
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      28.3

_exptl_crystal_description       rectangular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.857
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.379
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 Venture PHOTON 100 CMOS diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46212
_diffrn_reflns_av_unetI/netI     0.1606
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6209
_reflns_number_gt                3135
_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       'APEX2 (Bruker, 2014.3)'
_computing_cell_refinement       'APEX2 (Bruker, 2014.3);SAINT (Bruker, 2014)'
_computing_data_reduction        'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond, Platon'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.1379P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6209
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2512
_refine_ls_wR_factor_gt          0.2197
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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 0.7500 0.2500 0.2500 0.0321(3) Uani 1 2 d S . P . .
O2 O 1.0641(3) 0.22423(9) 0.2080(2) 0.0517(10) Uani 1 1 d . . . . .
O3 O 0.7867(3) 0.18302(9) 0.2826(2) 0.0468(9) Uani 1 1 d . . . . .
O4 O 0.9798(3) 0.15824(9) 0.2668(2) 0.0459(9) Uani 1 1 d . . . . .
O1 O 0.8716(3) 0.25022(9) 0.1587(2) 0.0395(8) Uani 1 1 d . . . . .
C7 C 0.8065(3) 0.03127(10) 0.4179(2) 0.0163(8) Uani 1 1 d . . . . .
C3 C 0.9446(3) 0.07859(11) 0.3497(3) 0.0222(9) Uani 1 1 d . . . . .
H3 H 1.0233 0.0837 0.3331 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7830(3) -0.01033(10) 0.4650(2) 0.0137(8) Uani 1 1 d . . . . .
C16 C 0.7898(3) -0.09245(10) 0.4693(2) 0.0158(8) Uani 1 1 d . . . . .
C15 C 1.1574(3) 0.36538(10) 0.0625(2) 0.0173(8) Uani 1 1 d . . . . .
C17 C 0.8204(3) -0.05148(10) 0.4357(2) 0.0163(8) Uani 1 1 d . . . . .
H17 H 0.8682 -0.0516 0.3916 0.020 Uiso 1 1 calc R U . . .
C2 C 0.8477(3) 0.11027(11) 0.3305(3) 0.0231(9) Uani 1 1 d . . . . .
C14 C 1.2337(4) 0.33428(11) 0.1110(3) 0.0277(10) Uani 1 1 d . . . . .
H14 H 1.3212 0.3383 0.1214 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0497(4) 0.29080(11) 0.1274(3) 0.0262(10) Uani 1 1 d . . . . .
C13 C 1.0281(4) 0.35847(12) 0.0462(3) 0.0266(10) Uani 1 1 d . . . . .
H13 H 0.9765 0.3790 0.0131 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9243(3) 0.03974(11) 0.3931(2) 0.0192(9) Uani 1 1 d . . . . .
H6 H 0.9897 0.0190 0.4059 0.023 Uiso 1 1 calc R U . . .
C11 C 1.1798(4) 0.29740(12) 0.1437(3) 0.0312(11) Uani 1 1 d . . . . .
H11 H 1.2310 0.2768 0.1769 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7101(4) 0.06215(11) 0.3965(3) 0.0270(10) Uani 1 1 d . . . . .
H5 H 0.6304 0.0565 0.4111 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7301(4) 0.10116(11) 0.3537(3) 0.0266(10) Uani 1 1 d . . . . .
H4 H 0.6641 0.1216 0.3403 0.032 Uiso 1 1 calc R U . . .
C1 C 0.8717(4) 0.15416(12) 0.2900(3) 0.0293(10) Uani 1 1 d . . . . .
C12 C 0.9749(4) 0.32119(12) 0.0788(3) 0.0318(11) Uani 1 1 d . . . . .
H12 H 0.8876 0.3168 0.0675 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9893(4) 0.25261(13) 0.1667(3) 0.0380(12) Uani 1 1 d . . . . .
O5 O 0.6035(3) 0.22800(13) 0.1572(3) 0.0687(12) Uani 1 1 d . . . . .


_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 O3 2.082(3) 7_655 ?
Co1 O3 2.082(3) . ?
Co1 O5 2.084(4) . ?
Co1 O5 2.084(4) 7_655 ?
Co1 O1 2.094(3) 7_655 ?
Co1 O1 2.094(3) . ?
O2 C9 1.273(5) . ?
O3 C1 1.241(4) . ?
O4 C1 1.270(5) . ?
O1 C9 1.245(5) . ?
C7 C5 1.382(5) . ?
C7 C6 1.398(5) . ?
C7 C8 1.489(4) . ?
C3 C6 1.382(5) . ?
C3 C2 1.398(5) . ?
C8 C17 1.391(4) . ?
C8 C8 1.410(7) 2_656 ?
C16 C17 1.391(4) . ?
C16 C16 1.392(7) 2_656 ?
C16 C15 1.496(4) 4_645 ?
C15 C13 1.379(5) . ?
C15 C14 1.387(5) . ?
C15 C16 1.496(4) 4_655 ?
C2 C4 1.389(5) . ?
C2 C1 1.496(5) . ?
C14 C11 1.379(5) . ?
C10 C12 1.366(5) . ?
C10 C11 1.385(5) . ?
C10 C9 1.492(5) . ?
C13 C12 1.384(5) . ?
C5 C4 1.380(5) . ?

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
O3 Co1 O3 180.0 7_655 . ?
O3 Co1 O5 91.86(14) 7_655 . ?
O3 Co1 O5 88.14(14) . . ?
O3 Co1 O5 88.14(14) 7_655 7_655 ?
O3 Co1 O5 91.86(14) . 7_655 ?
O5 Co1 O5 180.0 . 7_655 ?
O3 Co1 O1 93.65(11) 7_655 7_655 ?
O3 Co1 O1 86.35(11) . 7_655 ?
O5 Co1 O1 90.87(14) . 7_655 ?
O5 Co1 O1 89.13(14) 7_655 7_655 ?
O3 Co1 O1 86.35(11) 7_655 . ?
O3 Co1 O1 93.65(11) . . ?
O5 Co1 O1 89.13(14) . . ?
O5 Co1 O1 90.87(14) 7_655 . ?
O1 Co1 O1 180.0 7_655 . ?
C1 O3 Co1 142.5(3) . . ?
C9 O1 Co1 130.7(3) . . ?
C5 C7 C6 118.5(3) . . ?
C5 C7 C8 120.1(3) . . ?
C6 C7 C8 121.4(3) . . ?
C6 C3 C2 120.4(3) . . ?
C17 C8 C8 118.0(2) . 2_656 ?
C17 C8 C7 119.0(3) . . ?
C8 C8 C7 122.87(19) 2_656 . ?
C17 C16 C16 118.38(19) . 2_656 ?
C17 C16 C15 118.9(3) . 4_645 ?
C16 C16 C15 122.74(18) 2_656 4_645 ?
C13 C15 C14 119.3(3) . . ?
C13 C15 C16 118.6(3) . 4_655 ?
C14 C15 C16 122.0(3) . 4_655 ?
C16 C17 C8 123.2(3) . . ?
C4 C2 C3 118.5(3) . . ?
C4 C2 C1 120.5(3) . . ?
C3 C2 C1 120.9(3) . . ?
C11 C14 C15 119.9(4) . . ?
C12 C10 C11 119.6(3) . . ?
C12 C10 C9 119.4(4) . . ?
C11 C10 C9 121.0(4) . . ?
C15 C13 C12 120.3(4) . . ?
C3 C6 C7 120.6(3) . . ?
C14 C11 C10 120.4(4) . . ?
C4 C5 C7 121.1(3) . . ?
C5 C4 C2 120.7(3) . . ?
O3 C1 O4 126.0(3) . . ?
O3 C1 C2 118.3(3) . . ?
O4 C1 C2 115.6(3) . . ?
C10 C12 C13 120.4(4) . . ?
O1 C9 O2 123.9(4) . . ?
O1 C9 C10 119.6(4) . . ?
O2 C9 C10 116.5(4) . . ?

_refine_diff_density_max         1.385
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.104

_shelxl_version_number           2014-3



