#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:59:03 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231532.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_7231532
loop_
_publ_author_name
'Maity, Rahul'
'Chakraborty, Debanjan'
'Nandi, Shyamapada'
'Rinku, Kushwaha'
'Vaidhyanathan, Ramanathan'
_publ_section_title
;
 Microporous mixed-metal mixed-ligand metal organic framework for
 selective CO2 capture
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6088
_journal_paper_doi               10.1039/C8CE00752G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C54 H36 Ce3 N3 Na3 O28'
_chemical_formula_sum            'C54 H36 Ce3 N3 Na3 O28'
_chemical_formula_weight         1664.19
_chemical_name_common
'Sodium cerium iminodiacetato biphenyl dicarboxylate'
_chemical_name_systematic
'Sodium cerium iminodiacetato biphenyl dicarboxylate'
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-16 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.8523(4)
_cell_length_b                   12.8523(4)
_cell_length_c                   45.7558(17)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.254
_cell_measurement_theta_min      4.417
_cell_volume                     6545.4(4)
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            17802
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.254
_diffrn_reflns_theta_min         4.417
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.578
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details
;
 Flack x determined using 1194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0357
_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)+(0.0560P)²+105.4796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                2834
_reflns_number_total             2862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00752g2.cif
_cod_data_source_block           R_1059_TRY1_0m
_cod_depositor_comments          'Adding full bibliography for 7231532.cif.'
_cod_original_cell_volume        6545.4(5)
_cod_database_code               7231532
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.000
_shelx_estimated_absorpt_t_max   0.002
_exptl_absorpt_special_details   multi-scan
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'y, x, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
C1 C 1.1251(9) 0.2586(7) 0.89409(16) 0.0147(16) Uani 1 1 d . . .
C2 C 1.0884(8) 0.2444(8) 0.92559(18) 0.0181(18) Uani 1 1 d . . .
C3 C 0.9715(9) 0.1578(9) 0.9337(2) 0.026(2) Uani 1 1 d . . .
H3 H 0.9162 0.1096 0.9196 0.031 Uiso 1 1 calc R U .
C4 C 0.9385(10) 0.1443(10) 0.9631(2) 0.034(3) Uani 1 1 d . . .
H4 H 0.8613 0.0856 0.9684 0.041 Uiso 1 1 calc R U .
C5 C 1.0176(10) 0.2159(10) 0.98440(19) 0.026(2) Uani 1 1 d . . .
C6 C 1.1349(10) 0.3047(11) 0.9760(2) 0.029(2) Uani 1 1 d . . .
H6 H 1.1893 0.3547 0.9901 0.035 Uiso 1 1 calc R U .
C7 C 1.1686(8) 0.3172(9) 0.94698(18) 0.0239(19) Uani 1 1 d . . .
H7 H 1.2461 0.3753 0.9417 0.029 Uiso 1 1 calc R U .
C8 C 0.8783(8) 0.1334(8) 0.82149(18) 0.0167(17) Uani 1 1 d . . .
C9 C 0.7732(13) 0.1505(11) 0.8264(7) 0.096(10) Uani 1 1 d . . .
H9A H 0.7933 0.2085 0.8420 0.115 Uiso 1 1 calc R U .
H9B H 0.7610 0.1852 0.8088 0.115 Uiso 1 1 calc R U .
Ce1 Ce 1.17776(5) 0.3333 0.8333 0.0084(3) Uani 1 2 d S T P
N2 N 0.6667 0.0499(9) 0.8333 0.033(3) Uani 1 2 d S T P
Na1 Na 1.0000 0.0000 0.85505(11) 0.0110(10) Uani 1 3 d S T P
Na2 Na 1.0000 0.0000 0.7647(5) 0.166(18) Uani 0.5 3 d S T P
O1 O 1.0489(6) 0.1903(5) 0.87511(12) 0.0157(12) Uani 1 1 d . . .
O2 O 1.2299(6) 0.3376(6) 0.88711(12) 0.0213(15) Uani 1 1 d . . .
O3 O 0.9756(5) 0.2234(7) 0.81276(14) 0.0205(12) Uani 1 1 d . . .
O4 O 0.8635(6) 0.0312(6) 0.82651(15) 0.0166(14) Uani 1 1 d . . .
O100 O 0.6667 0.3333 0.8011(17) 0.28(4) Uani 1 3 d S T P
O200 O 1.0000 0.0000 0.6920(17) 0.29(3) Uani 1 3 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 121.8(7) . .
O2 C1 C2 119.2(8) . .
O1 C1 C2 119.0(8) . .
O2 C1 Ce1 60.8(4) . .
O1 C1 Ce1 63.1(4) . .
C2 C1 Ce1 165.1(6) . .
C7 C2 C3 119.2(8) . .
C7 C2 C1 120.8(8) . .
C3 C2 C1 119.9(8) . .
C4 C3 C2 119.5(9) . .
C5 C4 C3 121.6(10) . .
C4 C5 C6 118.6(9) . .
C4 C5 C5 120.9(12) . 6_767
C6 C5 C5 120.4(11) . 6_767
C7 C6 C5 120.0(9) . .
C6 C7 C2 121.0(9) . .
O4 C8 O3 125.3(8) . .
O4 C8 C9 117.0(9) . .
O3 C8 C9 117.7(9) . .
N2 C9 C8 116.6(10) . .
O3 Ce1 O3 78.4(4) 16_556 .
O3 Ce1 O4 82.2(2) 16_556 17_646
O3 Ce1 O4 147.5(2) . 17_646
O3 Ce1 O4 147.5(2) 16_556 3_765
O3 Ce1 O4 82.2(2) . 3_765
O4 Ce1 O4 125.7(3) 17_646 3_765
O3 Ce1 O2 79.2(2) 16_556 .
O3 Ce1 O2 125.3(2) . .
O4 Ce1 O2 75.3(2) 17_646 .
O4 Ce1 O2 91.3(2) 3_765 .
O3 Ce1 O2 125.3(2) 16_556 16_556
O3 Ce1 O2 79.2(2) . 16_556
O4 Ce1 O2 91.3(2) 17_646 16_556
O4 Ce1 O2 75.3(2) 3_765 16_556
O2 Ce1 O2 150.8(3) . 16_556
O3 Ce1 O1 75.9(2) 16_556 16_556
O3 Ce1 O1 78.7(2) . 16_556
O4 Ce1 O1 71.4(2) 17_646 16_556
O4 Ce1 O1 125.3(2) 3_765 16_556
O2 Ce1 O1 140.6(2) . 16_556
O2 Ce1 O1 50.99(19) 16_556 16_556
O3 Ce1 O1 78.7(2) 16_556 .
O3 Ce1 O1 75.9(2) . .
O4 Ce1 O1 125.3(2) 17_646 .
O4 Ce1 O1 71.4(2) 3_765 .
O2 Ce1 O1 51.0(2) . .
O2 Ce1 O1 140.6(2) 16_556 .
O1 Ce1 O1 147.0(3) 16_556 .
O3 Ce1 N2 140.78(19) 16_556 3_765
O3 Ce1 N2 140.78(18) . 3_765
O4 Ce1 N2 62.84(14) 17_646 3_765
O4 Ce1 N2 62.85(15) 3_765 3_765
O2 Ce1 N2 75.38(16) . 3_765
O2 Ce1 N2 75.39(16) 16_556 3_765
O1 Ce1 N2 106.52(14) 16_556 3_765
O1 Ce1 N2 106.51(14) . 3_765
O3 Ce1 C1 73.9(2) 16_556 .
O3 Ce1 C1 100.0(2) . .
O4 Ce1 C1 99.4(2) 17_646 .
O4 Ce1 C1 84.2(2) 3_765 .
O2 Ce1 C1 25.5(3) . .
O2 Ce1 C1 159.5(2) 16_556 .
O1 Ce1 C1 149.4(2) 16_556 .
O1 Ce1 C1 26.0(2) . .
N2 Ce1 C1 93.9(2) 3_765 .
O3 Ce1 C1 100.0(2) 16_556 16_556
O3 Ce1 C1 73.9(2) . 16_556
O4 Ce1 C1 84.2(2) 17_646 16_556
O4 Ce1 C1 99.4(2) 3_765 16_556
O2 Ce1 C1 159.5(2) . 16_556
O2 Ce1 C1 25.5(3) 16_556 16_556
O1 Ce1 C1 26.0(2) 16_556 16_556
O1 Ce1 C1 149.4(2) . 16_556
N2 Ce1 C1 93.9(2) 3_765 16_556
C1 Ce1 C1 172.3(4) . 16_556
O3 Ce1 Na1 110.81(19) 16_556 .
O3 Ce1 Na1 65.62(18) . .
O4 Ce1 Na1 146.59(15) 17_646 .
O4 Ce1 Na1 36.78(15) 3_765 .
O2 Ce1 Na1 77.14(17) . .
O2 Ce1 Na1 103.96(17) 16_556 .
O1 Ce1 Na1 140.55(15) 16_556 .
O1 Ce1 Na1 37.51(14) . .
N2 Ce1 Na1 92.126(11) 3_765 .
C1 Ce1 Na1 58.29(18) . .
C1 Ce1 Na1 121.37(17) 16_556 .
C9 N2 C9 127.3(14) 18_656 .
C9 N2 Ce1 116.3(7) 18_656 2_645
C9 N2 Ce1 116.4(7) . 2_645
O4 Na1 O4 92.7(3) . 2_645
O4 Na1 O4 92.7(3) . 3_765
O4 Na1 O4 92.7(3) 2_645 3_765
O4 Na1 O1 77.1(2) . 2_645
O4 Na1 O1 82.9(2) 2_645 2_645
O4 Na1 O1 168.7(3) 3_765 2_645
O4 Na1 O1 168.7(3) . 3_765
O4 Na1 O1 77.1(2) 2_645 3_765
O4 Na1 O1 82.9(2) 3_765 3_765
O1 Na1 O1 106.12(19) 2_645 3_765
O4 Na1 O1 82.9(2) . .
O4 Na1 O1 168.7(3) 2_645 .
O4 Na1 O1 77.2(2) 3_765 .
O1 Na1 O1 106.12(19) 2_645 .
O1 Na1 O1 106.1(2) 3_765 .
O4 Na1 Ce1 38.81(16) . 2_645
O4 Na1 Ce1 75.38(16) 2_645 2_645
O4 Na1 Ce1 127.3(2) 3_765 2_645
O1 Na1 Ce1 41.50(14) 2_645 2_645
O1 Na1 Ce1 139.55(16) 3_765 2_645
O1 Na1 Ce1 106.65(15) . 2_645
O4 Na1 Ce1 127.3(2) . 3_765
O4 Na1 Ce1 38.81(15) 2_645 3_765
O4 Na1 Ce1 75.38(16) 3_765 3_765
O1 Na1 Ce1 106.65(15) 2_645 3_765
O1 Na1 Ce1 41.50(14) 3_765 3_765
O1 Na1 Ce1 139.55(15) . 3_765
Ce1 Na1 Ce1 113.57(6) 2_645 3_765
O4 Na1 Ce1 75.38(16) . .
O4 Na1 Ce1 127.3(2) 2_645 .
O4 Na1 Ce1 38.81(15) 3_765 .
O1 Na1 Ce1 139.55(15) 2_645 .
O1 Na1 Ce1 106.65(15) 3_765 .
O1 Na1 Ce1 41.50(14) . .
Ce1 Na1 Ce1 113.56(6) 2_645 .
Ce1 Na1 Ce1 113.56(6) 3_765 .
O4 Na1 Na2 56.7(2) . .
O4 Na1 Na2 56.7(2) 2_645 .
O4 Na1 Na2 56.7(2) 3_765 .
O1 Na1 Na2 112.64(18) 2_645 .
O1 Na1 Na2 112.64(17) 3_765 .
O1 Na1 Na2 112.64(17) . .
Ce1 Na1 Na2 75.02(7) 2_645 .
Ce1 Na1 Na2 75.02(7) 3_765 .
Ce1 Na1 Na2 75.02(7) . .
C1 O1 Na1 133.3(6) . .
C1 O1 Ce1 90.9(5) . .
Na1 O1 Ce1 101.0(2) . .
C1 O2 Ce1 93.7(5) . .
C8 O3 Ce1 133.1(5) . .
C8 O4 Na1 122.7(6) . .
C8 O4 Ce1 125.7(6) . 2_645
Na1 O4 Ce1 104.4(2) . 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.256(12) .
C1 O1 1.275(10) .
C1 C2 1.499(11) .
C1 Ce1 2.908(8) .
C2 C7 1.390(12) .
C2 C3 1.401(13) .
C3 C4 1.394(13) .
C4 C5 1.377(15) .
C5 C6 1.415(16) .
C5 C5 1.481(18) 6_767
C6 C7 1.381(13) .
C8 O4 1.251(11) .
C8 O3 1.271(11) .
C8 C9 1.489(16) .
C9 N2 1.370(14) .
Ce1 O3 2.442(6) 16_556
Ce1 O3 2.442(6) .
Ce1 O4 2.487(7) 17_646
Ce1 O4 2.487(6) 3_765
Ce1 O2 2.543(6) .
Ce1 O2 2.543(6) 16_556
Ce1 O1 2.595(6) 16_556
Ce1 O1 2.595(6) .
Ce1 N2 2.640(12) 3_765
Ce1 C1 2.908(8) 16_556
Ce1 Na1 3.8435(13) .
N2 C9 1.370(14) 18_656
N2 Ce1 2.640(12) 2_645
Na1 O4 2.376(7) .
Na1 O4 2.376(7) 2_645
Na1 O4 2.376(7) 3_765
Na1 O1 2.384(6) 2_645
Na1 O1 2.384(6) 3_765
Na1 O1 2.384(6) .
Na1 Ce1 3.8435(13) 2_645
Na1 Ce1 3.8435(13) 3_765
Na1 Na2 4.14(2) .
O4 Ce1 2.487(6) 2_645
