# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Ce-MIL-140-BDC
_database_code_depnum_ccdc_archive 'CCDC 2015479'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch'
;CAU Kiel
Germany
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_GEOM001_Ce-MIL-140-BDC.cif  
;
PROBLEM: geom_bond_atom_site_label_1 is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM002_Ce-MIL-140-BDC.cif  
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM003_Ce-MIL-140-BDC.cif  
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM006_Ce-MIL-140-BDC.cif  
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE:Geometry not given as model refined by the Rietveld method.
;
_vrf_GEOM007_Ce-MIL-140-BDC.cif  
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Geometry not given as model refined by the Rietveld method.
;
_vrf_PLAT602_Ce-MIL-140-BDC.cif  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The structure is porous.
;
_vrf_PLAT043_Ce-MIL-140-BDC.cif  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      58.61 Check
RESPONSE: Reported molecular weight is weight without solvent guest molecules and the hydrogen atoms since these cannot be refined by the Rietveld method.
;
_vrf_PLAT306_Ce-MIL-140-BDC.cif  
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         G2 Check
RESPONSE: Atom G2 represents any kind of solvent guest molecule.

;
loop_
_publ_corresponding_author_name
_publ_corresponding_author_address
'Norbert Stock'
;
Institute of Inorganic Chemistry CAU Kiel
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'Ce2 C16 O10'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'Ce2 C16 O10'
_chemical_formula_weight         632.41
_cell_formula_units_Z            2
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5046
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0632
_pd_proc_ls_prof_wR_factor       0.0825
_pd_proc_ls_prof_wR_expected     0.0413
_refine_ls_R_I_factor            0.0258
_refine_ls_goodness_of_fit_all   1.999
_refine_ls_shift/su_max          ?
_refine_ls_number_parameters     ? # How many parameters refined
_refine_ls_number_restraints     ? #How many restraints used
_refine_diff_density_max         ? #Highest Fourier peak
_refine_diff_density_min         ? #Deepest Fourier hole

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   8.16902(31)
_cell_length_b                   11.55156(34)
_cell_length_c                   13.98690(52)
_cell_angle_alpha                113.0986(26)
_cell_angle_beta                 102.3311(39)
_cell_angle_gamma                90.4878(47)
_cell_volume                     1179.778(79)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_space_group_IT_number           2

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, z'

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ce1 Ce 0 -0.33965(90) -0.92724(49) -0.87803(62) 1 1.12(15)
Ce2 Ce 0 -0.17482(99) -1.04721(54) -1.11475(57) 1 1.12(15)
O1 O 0 -0.3978(39) -1.0342(46) -1.0600(34) 1 0.40(46)
O2 O 0 -0.1009(46) -0.9469(51) -0.9152(39) 1 0.40(46)
O3 O 0 -0.2940(32) -0.7478(26) -0.9216(16) 1 0.40(46)
O4 O 0 -0.2095(31) -0.8244(21) -1.0827(20) 1 0.40(46)
C1 C 0 -0.249491 -0.7383544 -1.001477 1 1.92(69)
C2 C 0 -0.2556844 -0.6065928 -0.9930985 1 1.92(69)
C3 C 0 -0.2186531 -0.5733155 -1.07311 1 1.92(69)
C4 C 0 -0.2238551 -0.4486888 -1.06439 1 1.92(69)
C5 C 0 -0.2660309 -0.3543684 -0.9753825 1 1.92(69)
C6 C 0 -0.3027582 -0.3876457 -0.8952768 1 1.92(69)
C7 C 0 -0.2977658 -0.5121666 -0.9040859 1 1.92(69)
C8 C 0 -0.2720142 -0.2226198 -0.9668117 1 1.92(69)
O5 O 0 -0.3222(33) -0.1260(25) -0.9001(19) 1 0.40(46)
O6 O 0 -0.2053(31) -0.2276(20) -1.0451(17) 1 0.40(46)
O7 O 0 0.1337(31) -1.1127(17) -1.2837(22) 1 0.40(46)
O8 O 0 -0.1147(32) -1.0193(20) -1.2686(15) 1 0.40(46)
C9 C 0 0.007087427 -1.058947 -1.31237 1 1.92(69)
C10 C 0 -0.002432883 -1.033882 -1.412864 1 1.92(69)
C11 C 0 -0.119834 -0.9580459 -1.442605 1 1.92(69)
C12 C 0 0.1080048 -1.085592 -1.481092 1 1.92(69)
O9 O 0 -0.4093(28) -0.7236(30) -0.7243(17) 1 0.40(46)
O10 O 0 -0.6962(29) -0.7857(21) -0.7416(24) 1 0.40(46)
C13 C 0 -0.5476992 -0.7352804 -0.7014715 1 1.92(69)
C14 C 0 -0.5148805 -0.6155674 -0.5944605 1 1.92(69)
C15 C 0 -0.37604 -0.5229691 -0.5608867 1 1.92(69)
C16 C 0 -0.6244784 -0.5907338 -0.5237797 1 1.92(69)
G1 O 0 1.0465(75) 0.6422(52) 0.6125(58) 0.664(38) 2.1(15)
G2 O 0 0.4947(66) 0.1166(39) 0.5769(43) 1.000(49) 2.1(15)
G3 O 0 0.4034(65) 0.1168(59) 0.6962(42) 1.000(79) 2.1(15)
G4 O 0 0.4510(67) 1.0106(60) 0.6984(37) 1.000(80) 2.1(15)

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_chemical_name_systematic        Ce-MIL-140-BDC
_exptl_crystal_colour            yellow
_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_refine_special_details          'Refined from powder data'
