#------------------------------------------------------------------------------
#$Date: 2020-05-23 04:33:24 +0300 (Sat, 23 May 2020) $
#$Revision: 252295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240571.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_7240571
loop_
_publ_author_name
'Liu, Qing'
'Tan, Jing-Yi'
'Zhang, Jian-Yong'
'Zhang, Na'
'Deng, Wei'
_publ_section_title
;
 R-Substituent induced structural diversity, synergistic effect and highly
 selective luminescence sensing for Fe3+ detection by post-synthetically
 modified Cd-MOFs
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00476F
_journal_year                    2020
_chemical_formula_sum            'C27 H27 Cd N5 O5'
_chemical_formula_weight         613.93
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.3745(2)
_cell_length_b                   27.3745(2)
_cell_length_c                   21.5185(3)
_cell_measurement_reflns_used    6613
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.939
_cell_measurement_theta_min      4.255
_cell_volume                     13964.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11433
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.570
_diffrn_reflns_theta_min         4.258
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.0686
_platon_squeeze_details
;
;
_refine_diff_density_max         2.105
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.079
_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     298
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+81.3166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5255
_reflns_number_total             5814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00476f2.cif
_cod_data_source_block           4
_cod_original_cell_volume        13964.8(3)
_cod_database_code               7240571
_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   0.381
_shelx_estimated_absorpt_t_max   0.489
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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+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, -z'
'y, -x+y, -z'
'x-y, x, -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+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'
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
C1 C 0.74739(14) -0.33643(13) 0.70644(19) 0.0336(8) Uani 1 1 d . . . . .
C2 C 0.68527(14) -0.36018(14) 0.69777(17) 0.0313(7) Uani 1 1 d . . . . .
C3 C 0.66106(15) -0.36624(16) 0.63952(18) 0.0379(8) Uani 1 1 d . . . . .
H3A H 0.6841 -0.3519 0.6047 0.045 Uiso 1 1 calc R U . . .
C4 C 0.60223(17) -0.39380(18) 0.63244(19) 0.0440(9) Uani 1 1 d . . . . .
C5 C 0.56895(16) -0.41523(18) 0.6853(2) 0.0432(9) Uani 1 1 d . . . . .
H5A H 0.5299 -0.4341 0.6815 0.052 Uiso 1 1 calc R U . . .
C6 C 0.59305(15) -0.40895(16) 0.74347(18) 0.0361(8) Uani 1 1 d . . . . .
C7 C 0.65091(14) -0.38115(14) 0.74977(17) 0.0319(7) Uani 1 1 d . . . . .
H7A H 0.6670 -0.3764 0.7890 0.038 Uiso 1 1 calc R U . . .
C8 C 0.55818(15) -0.43543(16) 0.80043(19) 0.0390(8) Uani 1 1 d . . . . .
C9 C 0.5773(2) -0.4004(2) 0.5673(2) 0.0609(13) Uani 1 1 d . . . . .
C10 C 0.5135(2) -0.4369(3) 0.5673(3) 0.095(2) Uani 1 1 d . . . . .
H10A H 0.5030 -0.4732 0.5847 0.142 Uiso 1 1 calc R U . . .
H10B H 0.4975 -0.4192 0.5918 0.142 Uiso 1 1 calc R U . . .
H10C H 0.4997 -0.4416 0.5255 0.142 Uiso 1 1 calc R U . . .
C11 C 0.6008(3) -0.4298(3) 0.5250(3) 0.0828(18) Uani 1 1 d . . . . .
H11A H 0.5899 -0.4664 0.5415 0.124 Uiso 1 1 calc R U . . .
H11B H 0.5858 -0.4336 0.4838 0.124 Uiso 1 1 calc R U . . .
H11C H 0.6412 -0.4075 0.5236 0.124 Uiso 1 1 calc R U . . .
C12 C 0.5948(3) -0.3439(3) 0.5406(3) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.6352 -0.3214 0.5409 0.131 Uiso 1 1 calc R U . . .
H12B H 0.5814 -0.3481 0.4986 0.131 Uiso 1 1 calc R U . . .
H12C H 0.5792 -0.3257 0.5649 0.131 Uiso 1 1 calc R U . . .
C13 C 0.73491(16) -0.45968(16) 0.7688(2) 0.0426(9) Uani 1 1 d . . . . .
H13A H 0.7169 -0.4391 0.7763 0.051 Uiso 1 1 calc R U . . .
C14 C 0.70217(16) -0.51773(16) 0.7670(2) 0.0423(9) Uani 1 1 d . . . . .
H14A H 0.6633 -0.5354 0.7721 0.051 Uiso 1 1 calc R U . . .
C15 C 0.72840(15) -0.54910(15) 0.75739(17) 0.0349(8) Uani 1 1 d . . . . .
C16 C 0.78663(17) -0.52006(18) 0.7496(2) 0.0533(12) Uani 1 1 d . . . . .
H16A H 0.8060 -0.5395 0.7435 0.064 Uiso 1 1 calc R U . . .
C17 C 0.81503(17) -0.46200(18) 0.7512(3) 0.0556(12) Uani 1 1 d . . . . .
H17A H 0.8539 -0.4430 0.7452 0.067 Uiso 1 1 calc R U . . .
C18 C 0.69570(15) -0.61156(15) 0.75625(17) 0.0329(7) Uani 1 1 d . . . . .
C19 C 0.94881(17) -0.20169(18) 0.7321(2) 0.0523(11) Uani 1 1 d . . . . .
H19A H 0.9687 -0.2196 0.7204 0.063 Uiso 1 1 calc R U . . .
C20 C 0.97648(17) -0.14393(17) 0.7320(2) 0.0522(11) Uani 1 1 d . . . . .
H20A H 1.0142 -0.1233 0.7204 0.063 Uiso 1 1 calc R U . . .
C21 C 0.94796(16) -0.11726(16) 0.7491(2) 0.0406(9) Uani 1 1 d . . . . .
C22 C 0.8926(2) -0.1491(2) 0.7674(3) 0.0747(18) Uani 1 1 d . . . . .
H22A H 0.8725 -0.1319 0.7806 0.090 Uiso 1 1 calc R U . . .
C23 C 0.8676(2) -0.2069(2) 0.7659(3) 0.0770(19) Uani 1 1 d . . . . .
H23A H 0.8300 -0.2284 0.7778 0.092 Uiso 1 1 calc R U . . .
C24 C 0.97560(16) -0.05462(16) 0.7481(2) 0.0410(9) Uani 1 1 d . . . . .
N1 N 0.89490(13) -0.23346(13) 0.74823(17) 0.0402(7) Uani 1 1 d . . . . .
N2 N 0.79025(13) -0.43144(13) 0.76071(16) 0.0376(7) Uani 1 1 d . . . . .
N3 N 0.72455(13) -0.63914(13) 0.75593(15) 0.0352(6) Uani 1 1 d . . . . .
N4 N 1.03212(13) -0.02544(14) 0.74792(18) 0.0440(8) Uani 1 1 d . . . . .
O1 O 0.77937(11) -0.32311(13) 0.66085(14) 0.0521(8) Uani 1 1 d . . . . .
O2 O 0.76442(10) -0.33276(11) 0.76155(13) 0.0400(6) Uani 1 1 d . . . . .
O3 O 0.50711(12) -0.47100(16) 0.79551(16) 0.0639(9) Uani 1 1 d . . . . .
O4 O 0.58286(11) -0.42101(12) 0.85191(13) 0.0445(6) Uani 1 1 d . . . . .
Cd1 Cd 0.84690(2) -0.33047(2) 0.75785(2) 0.03288(9) Uani 1 1 d . . . . .
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'
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'
Cd Cd 0.1185 4.6533 '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
_geom_angle_publ_flag
O1 C1 O2 122.8(3) . . ?
O1 C1 C2 120.6(4) . . ?
O2 C1 C2 116.5(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 122.3(3) . . ?
C7 C2 C1 117.8(3) . . ?
C2 C3 C4 120.9(3) . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C9 122.7(4) . . ?
C3 C4 C9 119.1(4) . . ?
C6 C5 C4 121.0(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 C8 117.7(3) . . ?
C5 C6 C8 122.0(3) . . ?
C6 C7 C2 120.2(3) . . ?
O4 C8 O3 122.6(4) . . ?
O4 C8 C6 117.2(3) . . ?
O3 C8 C6 120.2(4) . . ?
O4 C8 Cd1 56.15(19) . 18_436 ?
O3 C8 Cd1 66.8(2) . 18_436 ?
C6 C8 Cd1 169.6(3) . 18_436 ?
C12 C9 C10 110.7(5) . . ?
C12 C9 C4 109.8(5) . . ?
C10 C9 C4 112.0(4) . . ?
C12 C9 C11 108.1(5) . . ?
C10 C9 C11 107.3(5) . . ?
C4 C9 C11 108.8(4) . . ?
N2 C13 C14 124.3(4) . . ?
C15 C14 C13 118.6(3) . . ?
C14 C15 C16 117.8(3) . . ?
C14 C15 C18 121.2(3) . . ?
C16 C15 C18 121.1(3) . . ?
C17 C16 C15 118.8(4) . . ?
N2 C17 C16 123.9(4) . . ?
N3 C18 N3 124.9(3) 2_535 . ?
N3 C18 C15 117.5(3) 2_535 . ?
N3 C18 C15 117.7(3) . . ?
N1 C19 C20 123.2(4) . . ?
C21 C20 C19 119.0(4) . . ?
C20 C21 C22 119.0(4) . . ?
C20 C21 C24 121.2(4) . . ?
C22 C21 C24 119.9(4) . . ?
C23 C22 C21 118.7(4) . . ?
N1 C23 C22 122.8(4) . . ?
N4 C24 N4 125.2(4) 3_765 . ?
N4 C24 C21 117.6(3) 3_765 . ?
N4 C24 C21 117.2(3) . . ?
C19 N1 C23 117.3(4) . . ?
C19 N1 Cd1 125.6(3) . . ?
C23 N1 Cd1 116.8(3) . . ?
C17 N2 C13 116.6(3) . . ?
C17 N2 Cd1 118.8(2) . . ?
C13 N2 Cd1 124.6(2) . . ?
C18 N3 C18 115.1(3) 3_755 . ?
C24 N4 C24 114.8(4) 2_645 . ?
C1 O1 Cd1 157.4(3) . 13_646 ?
C1 O2 Cd1 107.3(2) . . ?
C8 O3 Cd1 85.7(3) . 18_436 ?
C8 O4 Cd1 96.3(2) . 18_436 ?
O2 Cd1 O4 144.52(10) . 17_656 ?
O2 Cd1 O1 126.36(11) . 13_646 ?
O4 Cd1 O1 87.53(11) 17_656 13_646 ?
O2 Cd1 N1 91.23(10) . . ?
O4 Cd1 N1 97.15(11) 17_656 . ?
O1 Cd1 N1 93.85(12) 13_646 . ?
O2 Cd1 N2 84.52(10) . . ?
O4 Cd1 N2 88.52(11) 17_656 . ?
O1 Cd1 N2 85.64(11) 13_646 . ?
N1 Cd1 N2 174.29(11) . . ?
O2 Cd1 O3 91.98(10) . 17_656 ?
O4 Cd1 O3 54.89(10) 17_656 17_656 ?
O1 Cd1 O3 141.66(10) 13_646 17_656 ?
N1 Cd1 O3 84.69(13) . 17_656 ?
N2 Cd1 O3 99.23(13) . 17_656 ?
O2 Cd1 C8 118.00(11) . 17_656 ?
O4 Cd1 C8 27.55(11) 17_656 17_656 ?
O1 Cd1 C8 115.01(12) 13_646 17_656 ?
N1 Cd1 C8 92.85(12) . 17_656 ?
N2 Cd1 C8 92.52(11) . 17_656 ?
O3 Cd1 C8 27.46(11) 17_656 17_656 ?
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
C1 O1 1.242(5) . ?
C1 O2 1.260(5) . ?
C1 C2 1.498(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.388(5) . ?
C3 C4 1.404(5) . ?
C4 C5 1.390(6) . ?
C4 C9 1.531(6) . ?
C5 C6 1.386(6) . ?
C6 C7 1.379(5) . ?
C6 C8 1.499(5) . ?
C8 O4 1.254(5) . ?
C8 O3 1.246(5) . ?
C8 Cd1 2.695(4) 18_436 ?
C9 C12 1.487(8) . ?
C9 C10 1.517(7) . ?
C9 C11 1.550(8) . ?
C13 N2 1.324(5) . ?
C13 C14 1.380(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.390(5) . ?
C15 C18 1.481(5) . ?
C16 C17 1.377(6) . ?
C17 N2 1.330(5) . ?
C18 N3 1.344(5) 2_535 ?
C18 N3 1.338(5) . ?
C19 N1 1.331(5) . ?
C19 C20 1.370(6) . ?
C20 C21 1.359(6) . ?
C21 C22 1.375(6) . ?
C21 C24 1.488(5) . ?
C22 C23 1.375(6) . ?
C23 N1 1.333(6) . ?
C24 N4 1.328(5) 3_765 ?
C24 N4 1.340(5) . ?
N1 Cd1 2.309(3) . ?
N2 Cd1 2.400(3) . ?
N3 C18 1.344(5) 3_755 ?
N4 C24 1.328(5) 2_645 ?
O1 Cd1 2.263(3) 13_646 ?
O2 Cd1 2.229(3) . ?
O3 Cd1 2.485(3) 18_436 ?
O4 Cd1 2.252(3) 18_436 ?
Cd1 O4 2.252(3) 17_656 ?
Cd1 O1 2.263(3) 13_646 ?
Cd1 O3 2.485(3) 17_656 ?
Cd1 C8 2.695(4) 17_656 ?
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 -0.036 -0.026 0.001 5835 1149 ' '
