#------------------------------------------------------------------------------
#$Date: 2020-05-23 04:33:24 +0300 (Sat, 23 May 2020) $
#$Revision: 252295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240573.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_7240573
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            'C26 H19 Cd N7 O8'
_chemical_formula_weight         669.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 95.622(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1586(6)
_cell_length_b                   13.6399(6)
_cell_length_c                   24.0329(8)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.301
_cell_measurement_theta_min      4.256
_cell_volume                     5271.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10079
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.609
_diffrn_reflns_theta_min         3.696
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       rod
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.0767
_platon_squeeze_details
;
;
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00008(2)
_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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0427
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4310
_reflns_number_total             4956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00476f2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240573
_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   0.266
_shelx_estimated_absorpt_t_max   0.596
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cd1 Cd 0.36747(2) 0.25484(2) 0.47583(2) 0.02151(15) Uani 1 1 d . . . . .
N1 N 0.2919(2) 0.1831(3) 0.40048(13) 0.0245(7) Uani 1 1 d . . . . .
O1 O 0.4984(2) 0.2678(2) 0.44280(15) 0.0340(7) Uani 1 1 d . . . . .
N5 N 0.1070(2) 0.0761(3) 0.22904(13) 0.0283(8) Uani 1 1 d . . . . .
C16 C 0.0638(3) 0.0182(3) 0.19166(16) 0.0264(9) Uani 1 1 d . . . . .
C15 C 0.2453(3) 0.0327(3) 0.35742(18) 0.0358(11) Uani 1 1 d . . . . .
H15A H 0.2451 -0.0355 0.3581 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0137(3) 0.0680(3) 0.14443(17) 0.0269(9) Uani 1 1 d . . . . .
N6 N 0.0622(2) -0.0798(3) 0.19202(14) 0.0270(8) Uani 1 1 d . . . . .
C13 C 0.2030(3) 0.1860(3) 0.31428(17) 0.0269(8) Uani 1 1 d . . . . .
H13A H 0.1745 0.2222 0.2857 0.032 Uiso 1 1 calc R U . . .
N4 N 0.1544(2) -0.0703(3) 0.27510(14) 0.0289(8) Uani 1 1 d . . . . .
C12 C -0.0143(3) 0.0168(3) 0.09623(17) 0.0289(9) Uani 1 1 d . . . . .
H12A H -0.0032 -0.0498 0.0929 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2008(3) 0.0835(3) 0.31414(17) 0.0275(9) Uani 1 1 d . . . . .
C10 C 0.1512(3) 0.0276(3) 0.26988(17) 0.0269(9) Uani 1 1 d . . . . .
C9 C 0.2898(3) 0.0852(3) 0.39937(17) 0.0299(9) Uani 1 1 d . . . . .
H9A H 0.3197 0.0509 0.4281 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0058(3) 0.1665(3) 0.14809(17) 0.0293(9) Uani 1 1 d . . . . .
H8A H 0.0113 0.2025 0.1800 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1102(3) -0.2280(3) 0.24018(18) 0.0262(9) Uani 1 1 d . . . . .
C6 C 0.1090(3) -0.1199(3) 0.23521(16) 0.0239(8) Uani 1 1 d . . . . .
C5 C 0.1502(3) -0.2726(3) 0.2871(2) 0.0364(11) Uani 1 1 d . . . . .
H5A H 0.1766 -0.2350 0.3159 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2491(3) 0.2319(3) 0.35862(19) 0.0242(8) Uani 1 1 d . . . . .
H4A H 0.2504 0.3000 0.3593 0.029 Uiso 1 1 calc R U . . .
C3 C 0.0713(3) -0.2876(3) 0.19823(18) 0.0305(9) Uani 1 1 d . . . . .
H3A H 0.0430 -0.2605 0.1663 0.037 Uiso 1 1 calc R U . . .
N3 N 0.1146(3) -0.4317(3) 0.25084(18) 0.0437(10) Uani 1 1 d . . . . .
C2 C 0.1503(4) -0.3737(4) 0.2907(2) 0.0444(12) Uani 1 1 d . . . . .
H2A H 0.1767 -0.4027 0.3227 0.053 Uiso 1 1 calc R U . . .
C1 C 0.0762(3) -0.3888(3) 0.2054(2) 0.0404(11) Uani 1 1 d . . . . .
H1A H 0.0513 -0.4286 0.1771 0.048 Uiso 1 1 calc R U . . .
O6 O 0.8803(3) 0.2424(3) 0.4284(2) 0.0539(12) Uani 1 1 d . . . . .
N7 N 0.8077(3) 0.2679(3) 0.42783(17) 0.0299(8) Uani 1 1 d . . . . .
O5 O 0.7861(2) 0.3533(2) 0.42669(15) 0.0422(8) Uani 1 1 d . . . . .
O2 O 0.4680(2) 0.1201(3) 0.47113(18) 0.0568(11) Uani 1 1 d . . . . .
C25 C 0.6638(2) 0.2201(3) 0.43792(16) 0.0217(8) Uani 1 1 d . . . . .
H25A H 0.6481 0.2855 0.4339 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6059(2) 0.1474(3) 0.44778(16) 0.0248(8) Uani 1 1 d . . . . .
C23 C 0.6302(2) 0.0502(3) 0.45358(16) 0.0244(8) Uani 1 1 d . . . . .
H23A H 0.5917 0.0027 0.4612 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7458(2) 0.1914(3) 0.43430(16) 0.0223(8) Uani 1 1 d . . . . .
C20 C 0.5174(3) 0.1808(3) 0.45416(17) 0.0298(9) Uani 1 1 d . . . . .
C30 C 0.7705(2) 0.0945(3) 0.43882(16) 0.0243(8) Uani 1 1 d . . . . .
H30A H 0.8256 0.0772 0.4357 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7122(2) 0.0236(3) 0.44807(15) 0.0228(8) Uani 1 1 d . . . . .
C33 C -0.0517(3) 0.2103(3) 0.10285(17) 0.0289(9) Uani 1 1 d . . . . .
H33A H -0.0650 0.2764 0.1055 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0590(3) 0.0673(3) 0.05342(18) 0.0289(9) Uani 1 1 d . . . . .
H34A H -0.0771 0.0329 0.0211 0.035 Uiso 1 1 calc R U . . .
N2 N -0.0777(2) 0.1628(3) 0.05561(14) 0.0257(7) Uani 1 1 d . . . . .
C28 C 0.7413(3) -0.0825(3) 0.45510(15) 0.0251(8) Uani 1 1 d . . . . .
O4 O 0.81642(18) -0.0971(2) 0.44747(13) 0.0323(7) Uani 1 1 d . . . . .
O3 O 0.6909(2) -0.1450(2) 0.46723(13) 0.0357(7) 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
O4 Cd1 O3 127.16(12) 3_455 5_656 ?
O4 Cd1 N1 89.59(11) 3_455 . ?
O3 Cd1 N1 88.53(12) 5_656 . ?
O4 Cd1 N2 85.15(12) 3_455 8_556 ?
O3 Cd1 N2 88.21(12) 5_656 8_556 ?
N1 Cd1 N2 170.34(12) . 8_556 ?
O4 Cd1 O1 98.38(11) 3_455 . ?
O3 Cd1 O1 133.67(12) 5_656 . ?
N1 Cd1 O1 101.13(12) . . ?
N2 Cd1 O1 87.67(12) 8_556 . ?
O4 Cd1 O2 151.09(11) 3_455 . ?
O3 Cd1 O2 81.47(11) 5_656 . ?
N1 Cd1 O2 87.03(13) . . ?
N2 Cd1 O2 101.47(14) 8_556 . ?
O1 Cd1 O2 54.39(11) . . ?
O4 Cd1 C20 125.37(13) 3_455 . ?
O3 Cd1 C20 107.32(12) 5_656 . ?
N1 Cd1 C20 96.05(12) . . ?
N2 Cd1 C20 93.60(13) 8_556 . ?
O1 Cd1 C20 27.24(12) . . ?
O2 Cd1 C20 27.23(12) . . ?
C9 N1 C4 118.1(3) . . ?
C9 N1 Cd1 116.8(3) . . ?
C4 N1 Cd1 125.1(3) . . ?
C20 O1 Cd1 93.8(3) . . ?
C10 N5 C16 114.1(4) . . ?
N6 C16 N5 126.4(4) . . ?
N6 C16 C14 116.8(4) . . ?
N5 C16 C14 116.8(4) . . ?
C9 C15 C11 118.9(4) . . ?
C8 C14 C12 118.9(4) . . ?
C8 C14 C16 120.2(4) . . ?
C12 C14 C16 120.9(4) . . ?
C16 N6 C6 113.8(4) . . ?
C4 C13 C11 117.6(4) . . ?
C6 N4 C10 115.1(4) . . ?
C34 C12 C14 118.2(4) . . ?
C15 C11 C13 119.0(4) . . ?
C15 C11 C10 119.0(4) . . ?
C13 C11 C10 122.0(4) . . ?
N5 C10 N4 125.2(4) . . ?
N5 C10 C11 119.2(4) . . ?
N4 C10 C11 115.7(4) . . ?
N1 C9 C15 122.9(4) . . ?
C14 C8 C33 118.3(4) . . ?
C5 C7 C3 118.3(4) . . ?
C5 C7 C6 120.3(4) . . ?
C3 C7 C6 121.4(4) . . ?
N4 C6 N6 125.3(4) . . ?
N4 C6 C7 116.5(4) . . ?
N6 C6 C7 118.1(4) . . ?
C2 C5 C7 119.1(5) . . ?
N1 C4 C13 123.5(4) . . ?
C1 C3 C7 118.2(4) . . ?
C2 N3 C1 117.6(4) . . ?
N3 C2 C5 123.4(5) . . ?
N3 C1 C3 123.4(5) . . ?
O5 N7 O6 123.1(4) . . ?
O5 N7 C22 119.1(4) . . ?
O6 N7 C22 117.4(4) . . ?
C20 O2 Cd1 88.0(3) . . ?
C22 C25 C24 117.9(4) . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 C20 122.4(4) . . ?
C25 C24 C20 117.1(4) . . ?
C24 C23 C31 120.2(4) . . ?
C30 C22 C25 122.3(4) . . ?
C30 C22 N7 119.6(4) . . ?
C25 C22 N7 118.0(4) . . ?
O2 C20 O1 123.4(4) . . ?
O2 C20 C24 118.2(4) . . ?
O1 C20 C24 118.4(4) . . ?
O2 C20 Cd1 64.7(2) . . ?
O1 C20 Cd1 59.0(2) . . ?
C24 C20 Cd1 173.0(3) . . ?
C22 C30 C31 119.0(4) . . ?
C30 C31 C23 120.2(4) . . ?
C30 C31 C28 118.2(3) . . ?
C23 C31 C28 121.5(4) . . ?
N2 C33 C8 123.7(4) . . ?
N2 C34 C12 124.0(4) . . ?
C33 N2 C34 116.7(4) . . ?
C33 N2 Cd1 122.0(3) . 8_455 ?
C34 N2 Cd1 120.5(3) . 8_455 ?
O3 C28 O4 126.3(4) . . ?
O3 C28 C31 118.6(4) . . ?
O4 C28 C31 115.1(4) . . ?
C28 O4 Cd1 115.2(3) . 3_545 ?
C28 O3 Cd1 155.8(3) . 5_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
Cd1 O4 2.261(3) 3_455 ?
Cd1 O3 2.293(3) 5_656 ?
Cd1 N1 2.301(3) . ?
Cd1 N2 2.321(3) 8_556 ?
Cd1 O1 2.338(3) . ?
Cd1 O2 2.463(4) . ?
Cd1 C20 2.722(4) . ?
N1 C9 1.336(5) . ?
N1 C4 1.341(5) . ?
O1 C20 1.249(5) . ?
N5 C10 1.332(5) . ?
N5 C16 1.339(5) . ?
C16 N6 1.337(5) . ?
C16 C14 1.492(6) . ?
C15 C9 1.380(6) . ?
C15 C11 1.391(6) . ?
C14 C8 1.385(6) . ?
C14 C12 1.390(6) . ?
N6 C6 1.340(5) . ?
C13 C4 1.388(6) . ?
C13 C11 1.398(6) . ?
N4 C6 1.333(5) . ?
N4 C10 1.341(5) . ?
C12 C34 1.382(6) . ?
C11 C10 1.479(5) . ?
C8 C33 1.389(6) . ?
C7 C5 1.385(6) . ?
C7 C3 1.395(6) . ?
C7 C6 1.480(6) . ?
C5 C2 1.382(6) . ?
C3 C1 1.392(6) . ?
N3 C2 1.329(7) . ?
N3 C1 1.337(7) . ?
O6 N7 1.222(6) . ?
N7 O5 1.215(5) . ?
N7 C22 1.466(5) . ?
O2 C20 1.246(5) . ?
C25 C22 1.391(5) . ?
C25 C24 1.400(6) . ?
C24 C23 1.386(6) . ?
C24 C20 1.522(5) . ?
C23 C31 1.393(5) . ?
C22 C30 1.382(5) . ?
C30 C31 1.383(6) . ?
C31 C28 1.525(5) . ?
C33 N2 1.338(5) . ?
C34 N2 1.340(5) . ?
N2 Cd1 2.321(3) 8_455 ?
C28 O3 1.235(5) . ?
C28 O4 1.261(5) . ?
O4 Cd1 2.261(3) 3_545 ?
O3 Cd1 2.293(3) 5_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 0.500 0.113 0.750 158 39 ' '
2 0.000 0.387 0.250 158 39 ' '
3 0.000 0.613 0.750 158 39 ' '
4 0.500 0.887 0.250 158 39 ' '
