#------------------------------------------------------------------------------
#$Date: 2019-02-23 01:07:49 +0200 (Sat, 23 Feb 2019) $
#$Revision: 213798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/30/7123042.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_7123042
loop_
_publ_author_name
'Song, Xiaohui'
'Zhang, Mingxing'
'Duan, Jingui'
'Bai, Junfeng'
_publ_section_title
;
 Constructing and finely tuning CO2 traps of stable and
 various-pores-containing MOFs towards highly selective CO2 capture
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10116G
_journal_year                    2019
_chemical_formula_moiety         'C28 H10 Br4 N11 O19 Sc3'
_chemical_formula_sum            'C28 H10 Br4 N11 O19 Sc3'
_chemical_formula_weight         1258.90
_chemical_name_systematic        NJU-Bai51
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc215bp8
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-03 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9479(6)
_cell_length_b                   17.9479(6)
_cell_length_c                   22.2481(8)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.5665
_cell_measurement_theta_min      2.2695
_cell_volume                     7166.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  buker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51025
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    2.559
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             5148
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_platon_squeeze_details
;
;
_refine_diff_density_max         3.089
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0686
_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)+(0.1115P)²+33.7606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2943
_reflns_number_total             3409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc10116g2.cif
_cod_data_source_block           hh_a
_cod_original_cell_volume        7166.7(5)
_cod_database_code               7123042
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'
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
Sc1 Sc 0.68240(6) 0.17893(7) 0.5000 0.0154(3) Uani 1 2 d S T P
Sc2 Sc 0.63298(7) 0.36702(7) 0.5000 0.0214(4) Uani 1 4 d S T P
O1 O 0.7129(2) 0.2871(2) 0.5000 0.0172(13) Uani 1 4 d S T P
O2 O 0.6053(2) 0.1929(2) 0.57171(16) 0.0331(9) Uani 1 1 d . . .
O3 O 0.5724(2) 0.3123(2) 0.56618(15) 0.0351(9) Uani 1 1 d . . .
O4 O 0.34868(18) 0.26084(18) 0.93271(14) 0.0236(7) Uani 1 1 d . . .
O6 O 0.4579(5) 0.4579(5) 0.3955(5) 0.126(4) Uani 1 2 d S T P
Br1 Br 0.59337(4) 0.11045(4) 0.70749(3) 0.0544(3) Uani 1 1 d . . .
C1 C 0.5735(3) 0.2500(3) 0.5915(2) 0.0295(12) Uani 1 1 d . . .
C2 C 0.5334(3) 0.2476(3) 0.6500(2) 0.0294(12) Uani 1 1 d . . .
C3 C 0.4861(3) 0.3009(3) 0.6688(2) 0.0351(13) Uani 1 1 d . . .
H3 H 0.4727 0.3437 0.6478 0.042 Uiso 1 1 calc R U .
C4 C 0.5357(3) 0.1966(3) 0.6985(2) 0.0337(12) Uani 1 1 d . . .
C5 C 0.4071(3) 0.3190(3) 0.7590(2) 0.0284(12) Uani 1 1 d . . .
C6 C 0.3933(3) 0.2987(3) 0.8179(2) 0.0277(11) Uani 1 1 d . . .
H6 H 0.4204 0.2614 0.8370 0.033 Uiso 1 1 calc R U .
C7 C 0.3370(3) 0.3370(3) 0.8469(3) 0.0246(15) Uani 1 2 d S T P
C8 C 0.3139(3) 0.3139(3) 0.9097(3) 0.0201(14) Uani 1 2 d S T P
N1 N 0.4932(3) 0.2163(3) 0.74345(19) 0.0322(11) Uani 1 1 d . . .
N2 N 0.4618(3) 0.2810(3) 0.72373(19) 0.0316(10) Uani 1 1 d . . .
N3 N 0.3707(3) 0.3707(3) 0.7289(3) 0.0315(15) Uani 1 2 d S T P
N5 N 0.5000 0.5000 0.3657(7) 0.060(3) Uani 1 4 d S T P
O1W O 0.5486(4) 0.4514(4) 0.5000 0.067(3) Uani 1 4 d S T P
H1WA H 0.5124 0.4340 0.4800 0.080 Uiso 0.25 1 d R U P
H1WB H 0.5664 0.4880 0.4800 0.080 Uiso 0.25 1 d R U P
O2W O 0.6507(3) 0.0645(3) 0.5000 0.0421(14) Uani 1 2 d S T P
O7 O 0.5000 0.5000 0.3119(10) 0.180(10) Uani 1 4 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 0.0033 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'
N N 0.0061 0.0033 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1 Sc1 O4 92.57(15) . 11_667
O1 Sc1 O4 92.57(15) . 4_554
O4 Sc1 O4 90.17(19) 11_667 4_554
O1 Sc1 O2 93.61(15) . 10_556
O4 Sc1 O2 172.85(15) 11_667 10_556
O4 Sc1 O2 85.97(14) 4_554 10_556
O1 Sc1 O2 93.61(15) . .
O4 Sc1 O2 85.97(14) 11_667 .
O4 Sc1 O2 172.85(15) 4_554 .
O2 Sc1 O2 97.2(2) 10_556 .
O1 Sc1 O2W 179.7(2) . .
O4 Sc1 O2W 87.24(15) 11_667 .
O4 Sc1 O2W 87.24(15) 4_554 .
O2 Sc1 O2W 86.57(16) 10_556 .
O2 Sc1 O2W 86.57(16) . .
O1 Sc1 Sc1 29.24(16) . 15_665
O4 Sc1 Sc1 72.23(9) 11_667 15_665
O4 Sc1 Sc1 72.23(9) 4_554 15_665
O2 Sc1 Sc1 112.12(11) 10_556 15_665
O2 Sc1 Sc1 112.11(11) . 15_665
O2W Sc1 Sc1 150.48(17) . 15_665
O1 Sc2 O3 92.05(11) . .
O1 Sc2 O3 92.05(11) . 15_665
O3 Sc2 O3 89.6(2) . 15_665
O1 Sc2 O3 92.05(11) . 10_556
O3 Sc2 O3 90.3(2) . 10_556
O3 Sc2 O3 175.9(2) 15_665 10_556
O1 Sc2 O3 92.05(11) . 8_666
O3 Sc2 O3 175.9(2) . 8_666
O3 Sc2 O3 90.3(2) 15_665 8_666
O3 Sc2 O3 89.6(2) 10_556 8_666
O1 Sc2 O1W 180.00(10) . .
O3 Sc2 O1W 87.95(11) . .
O3 Sc2 O1W 87.95(11) 15_665 .
O3 Sc2 O1W 87.95(11) 10_556 .
O3 Sc2 O1W 87.95(11) 8_666 .
O1 Sc2 Sc1 30.28(2) . 15_665
O3 Sc2 Sc1 112.71(12) . 15_665
O3 Sc2 Sc1 71.08(11) 15_665 15_665
O3 Sc2 Sc1 112.71(12) 10_556 15_665
O3 Sc2 Sc1 71.08(11) 8_666 15_665
O1W Sc2 Sc1 149.72(2) . 15_665
Sc1 O1 Sc1 121.5(3) 15_665 .
Sc1 O1 Sc2 119.24(16) 15_665 .
Sc1 O1 Sc2 119.24(16) . .
C1 O2 Sc1 131.1(3) . .
C1 O3 Sc2 137.2(3) . .
C8 O4 Sc1 132.9(3) . 3_545
O3 C1 O2 125.3(4) . .
O3 C1 C2 114.4(5) . .
O2 C1 C2 120.3(5) . .
C3 C2 C4 104.0(4) . .
C3 C2 C1 123.8(5) . .
C4 C2 C1 132.2(5) . .
N2 C3 C2 107.3(5) . .
N2 C3 H3 126.3 . .
C2 C3 H3 126.3 . .
N1 C4 C2 113.0(5) . .
N1 C4 Br1 117.7(4) . .
C2 C4 Br1 129.2(4) . .
N3 C5 C6 125.3(5) . .
N3 C5 N2 113.5(4) . .
C6 C5 N2 121.2(4) . .
C7 C6 C5 116.3(5) . .
C7 C6 H6 121.9 . .
C5 C6 H6 121.9 . .
C6 C7 C6 120.6(6) 16 .
C6 C7 C8 119.6(3) 16 .
C6 C7 C8 119.6(3) . .
O4 C8 O4 126.5(6) . 16
O4 C8 C7 116.8(3) . .
O4 C8 C7 116.8(3) 16 .
C4 N1 N2 103.0(4) . .
C3 N2 N1 112.6(4) . .
C3 N2 C5 126.4(4) . .
N1 N2 C5 120.9(4) . .
C5 N3 C5 116.2(6) . 16
O7 N5 O6 121.8(8) . 2_665
O7 N5 O6 121.8(8) . .
O6 N5 O6 116.5(16) 2_665 .
Sc2 O1W H1WA 106.4 . .
Sc2 O1W H1WB 106.2 . .
H1WA O1W H1WB 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 O1 2.017(3) .
Sc1 O4 2.114(3) 11_667
Sc1 O4 2.114(3) 4_554
Sc1 O2 2.127(3) 10_556
Sc1 O2 2.127(3) .
Sc1 O2W 2.132(5) .
Sc1 Sc1 3.520(2) 15_665
Sc2 O1 2.029(7) .
Sc2 O3 2.077(3) .
Sc2 O3 2.077(3) 15_665
Sc2 O3 2.077(3) 10_556
Sc2 O3 2.077(3) 8_666
Sc2 O1W 2.141(9) .
Sc2 Sc1 3.490(2) 15_665
O1 Sc1 2.017(3) 15_665
O2 C1 1.253(6) .
O3 C1 1.253(7) .
O4 C8 1.249(4) .
O4 Sc1 2.114(3) 3_545
O6 N5 1.257(13) .
Br1 C4 1.871(5) .
C1 C2 1.486(6) .
C2 C3 1.347(7) .
C2 C4 1.416(7) .
C3 N2 1.345(6) .
C3 H3 0.9300 .
C4 N1 1.307(7) .
C5 N3 1.318(6) .
C5 C6 1.384(7) .
C5 N2 1.429(6) .
C6 C7 1.383(6) .
C6 H6 0.9300 .
C7 C6 1.383(6) 16
C7 C8 1.514(8) .
C8 O4 1.249(4) 16
N1 N2 1.364(6) .
N3 C5 1.318(6) 16
N5 O7 1.20(2) .
N5 O6 1.257(13) 2_665
O1W H1WA 0.8474 .
O1W H1WB 0.8554 .
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
O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665
O1W H1WA O6 0.85 2.16 2.842(11) 137.1 .
C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556
O1W H1WA O6 0.85 2.16 2.842(11) 137.1 .
C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556
O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665
C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556
O1W H1WA O6 0.85 2.16 2.842(11) 137.1 .
O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665
C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556
O1W H1WA O6 0.85 2.16 2.842(11) 137.1 .
O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.003 0.500 1890 368 ' '
2 -0.076 0.470 0.000 1890 366 ' '
