# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_afrcp433
_database_code_depnum_ccdc_archive 'CCDC 942605'
_audit_update_record             
;
2013-06-03 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_date             2013-04-22T12:42:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Compound MOF'
_chemical_formula_moiety         'C29 H22 Co2 N4 O8, 2(C H2 O), 2(H2 O)'
_chemical_formula_sum            'C31 H30 Co2 N4 O12'
_chemical_formula_weight         768.45
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b n b'
_symmetry_space_group_name_Hall  '-P 2bc 2ab'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x-1/2, -y, z-1/2'

_cell_length_a                   7.68790(10)
_cell_length_b                   16.0216(4)
_cell_length_c                   25.5781(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3150.53
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25236
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.025
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.119756
_diffrn_orient_matrix_ub_12      -0.242634E-1
_diffrn_orient_matrix_ub_13      0.13787E-2
_diffrn_orient_matrix_ub_21      0.197359E-1
_diffrn_orient_matrix_ub_22      -0.274411E-1
_diffrn_orient_matrix_ub_23      -0.346101E-1
_diffrn_orient_matrix_ub_31      0.467799E-1
_diffrn_orient_matrix_ub_32      -0.505371E-1
_diffrn_orient_matrix_ub_33      0.18131E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_number            29608
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             3609
_reflns_number_gt                2456
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1209P)²+7.1420P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.011(3)
_refine_ls_number_reflns         3609
_refine_ls_number_parameters     227
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      2.487
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.199
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.202

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O1 O 0.2553(10) 0.2146(5) 0.9336(3) 0.0366(19) Uani 1 1 d . . .
O2 O 0.1618(10) 0.0948(6) 0.9038(4) 0.046(2) Uani 1 1 d . . .
C4 C 0.4817(13) 0.0149(7) 0.9312(4) 0.025(2) Uani 1 1 d . . .
N1 N -0.1700(12) 0.1883(6) 0.8519(4) 0.033(2) Uani 1 1 d . . .
C8 C 0.5863(13) 0.1517(7) 0.9531(4) 0.026(2) Uani 1 1 d . . .
C9 C 0.6447(12) -0.0185(6) 0.9427(4) 0.025(2) Uani 1 1 d . . .
C10 C 0.4531(13) 0.0998(6) 0.9364(4) 0.025(2) Uani 1 1 d . . .
C11 C -0.4574(14) 0.1199(7) 0.7995(4) 0.033(2) Uani 1 1 d . . .
C12 C 0.7490(13) 0.1189(6) 0.9643(4) 0.025(2) Uani 1 1 d . . .
C14 C 0.2792(13) 0.1375(7) 0.9238(4) 0.029(2) Uani 1 1 d . . .
C15 C 0.7773(13) 0.0334(6) 0.9595(4) 0.026(2) Uani 1 1 d . . .
C16 C -0.3062(17) 0.2356(8) 0.8380(5) 0.041(3) Uani 1 1 d . . .
C17 C -0.6125 0.0782 0.7747 0.042 Uani 1 1 d D . .
C19 C -0.3140(15) 0.0723(8) 0.8130(5) 0.036(3) Uani 1 1 d . . .
C20 C -0.1753(14) 0.1074(7) 0.8388(5) 0.035(3) Uani 1 1 d . . .
C23 C -0.4502(18) 0.2044(8) 0.8123(5) 0.043(3) Uani 1 1 d . . .
Co1 Co 0.00647(17) 0.22875(9) 0.90830(6) 0.0311(6) Uani 1 1 d . . .
O3 O -0.0477(11) 0.3469(5) 0.9206(3) 0.0383(19) Uani 1 1 d . . .
O4 O 0.8242(10) -0.1389(5) 0.9451(4) 0.043(2) Uani 1 1 d . . .
N2 N 0.8870(11) 0.1753(6) 0.9768(4) 0.030(2) Uani 1 1 d . . .
O5 O 0.1622(14) 0.2950(7) 0.8416(5) 0.068(3) Uani 1 1 d . . .
C1 C 0.6783(13) -0.1105(6) 0.9364(4) 0.028(2) Uani 1 1 d . . .
C3 C 0.0927 0.3496 0.8092 0.1 Uani 1 1 d D . .
C5 C -0.75 0.1343 0.75 0.04 Uani 1 2 d SD . .
O6 O 0.0879 -0.0801 0.8738 0.075 Uani 1 1 d D . .
H17B H -0.664(17) 0.048(8) 0.801(5) 0.04(3) Uiso 1 1 d . . .
H4 H 0.396(15) -0.015(7) 0.923(4) 0.02(3) Uiso 1 1 d . . .
H16 H -0.29(2) 0.299(9) 0.848(5) 0.06(4) Uiso 1 1 d . . .
H19 H -0.324(15) 0.016(8) 0.809(4) 0.03(3) Uiso 1 1 d . . .
H15 H 0.878(17) 0.009(8) 0.965(5) 0.04(3) Uiso 1 1 d . . .
H23 H -0.533(17) 0.234(8) 0.811(5) 0.03(4) Uiso 1 1 d . . .
H20 H -0.074(16) 0.077(7) 0.847(4) 0.03(3) Uiso 1 1 d . . .
H8 H 0.56(2) 0.204(12) 0.951(7) 0.08(6) Uiso 1 1 d . . .
H6A H -0.0199 -0.1007 0.9011 0.05 Uiso 1 1 d D . .
H17A H -0.5796 0.0422 0.7507 0.05 Uiso 1 1 d D . .
H3A H -0.0511 0.3364 0.7986 0.05 Uiso 1 1 d D . .
H2A H 0.948(15) 0.154(7) 0.993(4) 0.01(3) Uiso 1 1 d . . .
H5A H -0.7999 0.1703 0.766 0.05 Uiso 1 1 d D . .
H3B H 0.0795 0.3461 0.77 0.05 Uiso 1 1 d D . .
H6C H 0.1071 -0.0201 0.8873 0.05 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O1 C14 1.273(13) . ?
O1 Co1 2.032(8) . ?
O2 C14 1.243(13) . ?
C4 C10 1.385(14) . ?
C4 C9 1.394(14) . ?
N1 C20 1.340(15) . ?
N1 C16 1.340(15) . ?
N1 Co1 2.083(9) . ?
C8 C10 1.386(15) . ?
C8 C12 1.387(14) . ?
C9 C15 1.384(14) . ?
C9 C1 1.504(14) . ?
C10 C14 1.502(14) . ?
C11 C19 1.385(16) . ?
C11 C23 1.394(18) . ?
C11 C17 1.507(11) . ?
C12 C15 1.392(14) . ?
C12 N2 1.430(13) . ?
C16 C23 1.382(18) . ?
C17 C5 1.5248 . ?
C19 C20 1.374(16) . ?
Co1 O3 1.963(8) . ?
Co1 N2 2.156(10) 1_455 ?
Co1 O5 2.340(12) . ?
O3 C1 1.280(13) 7_665 ?
O4 C1 1.231(12) . ?
N2 Co1 2.156(10) 1_655 ?
O5 C3 1.316(12) . ?
C1 O3 1.280(13) 7_655 ?
C5 C17 1.5248 4_356 ?

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
C14 O1 Co1 100.5(7) . . ?
C10 C4 C9 120.0(9) . . ?
C20 N1 C16 117.1(10) . . ?
C20 N1 Co1 119.6(7) . . ?
C16 N1 Co1 121.2(8) . . ?
C10 C8 C12 120.2(10) . . ?
C15 C9 C4 119.8(9) . . ?
C15 C9 C1 119.7(9) . . ?
C4 C9 C1 120.5(9) . . ?
C8 C10 C4 120.1(9) . . ?
C8 C10 C14 118.9(9) . . ?
C4 C10 C14 121.0(9) . . ?
C19 C11 C23 116.4(10) . . ?
C19 C11 C17 119.4(9) . . ?
C23 C11 C17 124.1(9) . . ?
C8 C12 C15 119.7(9) . . ?
C8 C12 N2 118.4(9) . . ?
C15 C12 N2 121.7(9) . . ?
O2 C14 O1 120.6(10) . . ?
O2 C14 C10 120.9(10) . . ?
O1 C14 C10 118.5(9) . . ?
C9 C15 C12 120.2(9) . . ?
N1 C16 C23 123.3(11) . . ?
C11 C17 C5 117.5(4) . . ?
C20 C19 C11 120.8(11) . . ?
N1 C20 C19 122.7(11) . . ?
C16 C23 C11 119.6(12) . . ?
O3 Co1 O1 104.9(3) . . ?
O3 Co1 N1 105.8(4) . . ?
O1 Co1 N1 143.0(4) . . ?
O3 Co1 N2 99.4(4) . 1_455 ?
O1 Co1 N2 95.6(4) . 1_455 ?
N1 Co1 N2 99.3(4) . 1_455 ?
O3 Co1 O5 77.8(4) . . ?
O1 Co1 O5 78.5(4) . . ?
N1 Co1 O5 88.2(4) . . ?
N2 Co1 O5 172.4(4) 1_455 . ?
C1 O3 Co1 137.1(7) 7_665 . ?
C12 N2 Co1 112.7(7) . 1_655 ?
C3 O5 Co1 123.5(7) . . ?
O4 C1 O3 125.0(10) . 7_655 ?
O4 C1 C9 120.0(9) . . ?
O3 C1 C9 115.0(9) 7_655 . ?
C17 C5 C17 107.8 4_356 . ?

# END of CIF
