#------------------------------------------------------------------------------
#$Date: 2019-11-05 05:19:10 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234962.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_7234962
loop_
_publ_author_name
'Chen, Xiaoli'
'Cui, Hua-Li'
'Yang, Hua'
'Wang, Xiao'
'Liu, Ling'
'Ren, Yi Xia'
'Wang, Ji-Jiang'
_publ_section_title
;
 Reasonable Design, crystal Structure and sensing properties of Series
 Luminescent MOF Based on the Flexible Tetracarboxylate Ligand and
 N‑Donor Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01186B
_journal_year                    2019
_chemical_formula_sum            'C26 H17 Cd2 N3 O10'
_chemical_formula_weight         756.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                110.499(2)
_cell_angle_beta                 99.773(2)
_cell_angle_gamma                108.381(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0786(14)
_cell_length_b                   11.1584(15)
_cell_length_c                   12.1289(16)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.78
_cell_volume                     1264.8(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6664
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.132
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0224
_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)+(0.0337P)²+0.5163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4223
_reflns_number_total             4663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01186b2.cif
_cod_data_source_block           T
_cod_database_code               7234962
_shelx_shelxl_version_number     2016/6
_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   0.744
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.44513(2) -0.26283(2) 0.26182(2) 0.02450(7) Uani 1 1 d . .
Cd2 Cd 0.70120(2) 0.14857(2) 0.45222(2) 0.03535(7) Uani 1 1 d . .
O1 O 0.64498(18) -0.09730(19) 0.27950(19) 0.0405(5) Uani 1 1 d . .
O2 O 0.84933(19) 0.06487(18) 0.37122(18) 0.0383(5) Uani 1 1 d . .
O3 O 0.58884(18) -0.55712(19) -0.07727(18) 0.0411(5) Uani 1 1 d . .
O4 O 0.7581(2) -0.5537(2) -0.1457(2) 0.0560(7) Uani 1 1 d . .
O5 O 1.13063(17) -0.09515(18) 0.11205(17) 0.0339(4) Uani 1 1 d . .
O6 O 1.3863(3) -0.0902(3) 0.2772(2) 0.0596(7) Uani 1 1 d . .
O7 O 1.2653(2) -0.0643(2) 0.4085(2) 0.0448(5) Uani 1 1 d . .
O8 O 1.53271(19) 0.1927(2) 0.52458(17) 0.0414(5) Uani 1 1 d . .
O9 O 1.4403(3) 0.3331(3) 0.60593(19) 0.0630(7) Uani 1 1 d . .
O10 O 0.1247(3) 0.2242(3) 0.5276(3) 0.0705(7) Uani 1 1 d . .
H10A H 0.042982 0.177181 0.492854 0.085 Uiso 1 1 d R U
H10B H 0.163172 0.170921 0.507254 0.085 Uiso 1 1 d R U
N1 N 0.8607(2) 0.3718(2) 0.5799(2) 0.0375(5) Uani 1 1 d . .
N2 N 0.6628(2) 0.2462(2) 0.3201(2) 0.0357(5) Uani 1 1 d . .
N3 N 0.7914(3) 0.4860(3) 0.4632(2) 0.0435(6) Uani 1 1 d . .
H3A H 0.803(4) 0.562(4) 0.470(4) 0.060(12) Uiso 1 1 d . .
C1 C 0.7684(3) -0.0542(2) 0.2902(2) 0.0282(5) Uani 1 1 d . .
C2 C 0.8205(2) -0.1422(2) 0.2014(2) 0.0258(5) Uani 1 1 d . .
C3 C 0.7408(2) -0.2802(2) 0.1158(2) 0.0254(5) Uani 1 1 d . .
H3 H 0.652913 -0.322924 0.113503 0.030 Uiso 1 1 calc R U
C4 C 0.7939(2) -0.3537(2) 0.0336(2) 0.0245(5) Uani 1 1 d . .
C5 C 0.9257(2) -0.2903(2) 0.0372(2) 0.0266(5) Uani 1 1 d . .
H5 H 0.961317 -0.340451 -0.016439 0.032 Uiso 1 1 calc R U
C6 C 1.0036(2) -0.1520(2) 0.1211(2) 0.0257(5) Uani 1 1 d . .
C7 C 0.9527(2) -0.0779(2) 0.2042(2) 0.0272(5) Uani 1 1 d . .
H7 H 1.006062 0.014080 0.261599 0.033 Uiso 1 1 calc R U
C8 C 0.7088(2) -0.4979(2) -0.0675(2) 0.0254(5) Uani 1 1 d . .
C9 C 1.2090(2) 0.0463(2) 0.1920(2) 0.0257(5) Uani 1 1 d . .
C10 C 1.2993(2) 0.0789(2) 0.3032(2) 0.0232(5) Uani 1 1 d . .
C11 C 1.3714(2) 0.2203(2) 0.3869(2) 0.0238(5) Uani 1 1 d . .
C12 C 1.3553(3) 0.3242(3) 0.3560(2) 0.0300(6) Uani 1 1 d . .
H12 H 1.402272 0.417765 0.412315 0.036 Uiso 1 1 calc R U
C13 C 1.2691(3) 0.2887(3) 0.2408(3) 0.0359(6) Uani 1 1 d . .
H13 H 1.261999 0.358517 0.218586 0.043 Uiso 1 1 calc R U
C14 C 1.1941(3) 0.1492(3) 0.1595(2) 0.0330(6) Uani 1 1 d . .
H14 H 1.134219 0.124768 0.083583 0.040 Uiso 1 1 calc R U
C15 C 1.3181(3) -0.0363(3) 0.3326(2) 0.0298(5) Uani 1 1 d . .
C16 C 1.4553(2) 0.2537(3) 0.5133(2) 0.0285(5) Uani 1 1 d . .
C17 C 0.9438(3) 0.3857(4) 0.6834(3) 0.0462(7) Uani 1 1 d . .
H17 H 0.936144 0.304882 0.693309 0.055 Uiso 1 1 calc R U
C18 C 1.0385(3) 0.5108(4) 0.7746(3) 0.0503(8) Uani 1 1 d . .
H18 H 1.093367 0.514939 0.844143 0.060 Uiso 1 1 calc R U
C19 C 1.0501(3) 0.6313(4) 0.7598(3) 0.0488(8) Uani 1 1 d . .
H19 H 1.112630 0.718292 0.820335 0.059 Uiso 1 1 calc R U
C20 C 0.9687(3) 0.6210(3) 0.6553(3) 0.0441(7) Uani 1 1 d . .
H20 H 0.976835 0.700893 0.643593 0.053 Uiso 1 1 calc R U
C21 C 0.8727(3) 0.4890(3) 0.5659(3) 0.0362(6) Uani 1 1 d . .
C22 C 0.7033(3) 0.3833(3) 0.3485(3) 0.0347(6) Uani 1 1 d . .
C23 C 0.6576(3) 0.4307(3) 0.2629(3) 0.0428(7) Uani 1 1 d . .
H23 H 0.686647 0.526112 0.284852 0.051 Uiso 1 1 calc R U
C24 C 0.5705(3) 0.3359(4) 0.1478(3) 0.0504(8) Uani 1 1 d . .
H24 H 0.539054 0.365882 0.090814 0.060 Uiso 1 1 calc R U
C25 C 0.5294(4) 0.1936(4) 0.1171(3) 0.0539(8) Uani 1 1 d . .
H25 H 0.471148 0.126883 0.038918 0.065 Uiso 1 1 calc R U
C26 C 0.5765(3) 0.1540(3) 0.2043(3) 0.0466(7) Uani 1 1 d . .
H26 H 0.548049 0.058837 0.183364 0.056 Uiso 1 1 calc R U
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'
Cd Cd -0.8075 1.2024 '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'
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
O6 Cd1 O4 99.13(10) 1_455 2_645
O6 Cd1 O3 124.30(9) 1_455 2_645
O4 Cd1 O3 56.50(7) 2_645 2_645
O6 Cd1 O1 79.98(9) 1_455 .
O4 Cd1 O1 151.53(8) 2_645 .
O3 Cd1 O1 100.30(7) 2_645 .
O6 Cd1 O9 138.41(9) 1_455 2_756
O4 Cd1 O9 106.82(10) 2_645 2_756
O3 Cd1 O9 97.22(8) 2_645 2_756
O1 Cd1 O9 91.18(9) . 2_756
O6 Cd1 O8 86.40(8) 1_455 2_756
O4 Cd1 O8 109.33(8) 2_645 2_756
O3 Cd1 O8 146.06(8) 2_645 2_756
O1 Cd1 O8 99.04(7) . 2_756
O9 Cd1 O8 54.71(7) 2_756 2_756
O6 Cd1 C8 114.97(9) 1_455 2_645
O4 Cd1 C8 28.30(7) 2_645 2_645
O3 Cd1 C8 28.22(7) 2_645 2_645
O1 Cd1 C8 127.18(7) . 2_645
O9 Cd1 C8 102.78(8) 2_756 2_645
O8 Cd1 C8 130.63(7) 2_756 2_645
O6 Cd1 C16 112.25(9) 1_455 2_756
O4 Cd1 C16 113.08(9) 2_645 2_756
O3 Cd1 C16 123.25(8) 2_645 2_756
O1 Cd1 C16 93.06(8) . 2_756
O9 Cd1 C16 27.09(7) 2_756 2_756
O8 Cd1 C16 27.86(7) 2_756 2_756
C8 Cd1 C16 121.43(7) 2_645 2_756
O7 Cd2 N2 175.75(8) 2_756 .
O7 Cd2 N1 94.51(8) 2_756 .
N2 Cd2 N1 83.39(8) . .
O7 Cd2 O8 87.84(7) 2_756 1_455
N2 Cd2 O8 88.60(7) . 1_455
N1 Cd2 O8 93.51(8) . 1_455
O7 Cd2 O2 87.32(8) 2_756 .
N2 Cd2 O2 96.54(8) . .
N1 Cd2 O2 95.25(7) . .
O8 Cd2 O2 170.29(7) 1_455 .
O7 Cd2 O1 88.13(8) 2_756 .
N2 Cd2 O1 95.63(8) . .
N1 Cd2 O1 147.46(7) . .
O8 Cd2 O1 119.02(7) 1_455 .
O2 Cd2 O1 52.41(6) . .
C1 O1 Cd1 152.52(18) . .
C1 O1 Cd2 86.72(14) . .
Cd1 O1 Cd2 111.96(7) . .
C1 O2 Cd2 99.98(15) . .
C8 O3 Cd1 91.18(14) . 2_645
C8 O4 Cd1 91.43(15) . 2_645
C6 O5 C9 116.60(18) . .
C15 O6 Cd1 136.20(18) . 1_655
C15 O7 Cd2 138.65(18) . 2_756
C16 O8 Cd2 140.09(17) . 1_655
C16 O8 Cd1 91.35(15) . 2_756
Cd2 O8 Cd1 119.79(8) 1_655 2_756
C16 O9 Cd1 92.28(16) . 2_756
H10A O10 H10B 107.7 . .
C21 N1 C17 117.6(3) . .
C21 N1 Cd2 126.6(2) . .
C17 N1 Cd2 115.6(2) . .
C22 N2 C26 117.3(3) . .
C22 N2 Cd2 127.06(19) . .
C26 N2 Cd2 115.21(19) . .
C22 N3 C21 135.7(3) . .
C22 N3 H3A 112(3) . .
C21 N3 H3A 112(3) . .
O2 C1 O1 120.7(2) . .
O2 C1 C2 118.5(2) . .
O1 C1 C2 120.7(2) . .
C3 C2 C7 120.1(2) . .
C3 C2 C1 122.4(2) . .
C7 C2 C1 117.4(2) . .
C2 C3 C4 119.4(2) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 120.4(2) . .
C5 C4 C8 118.0(2) . .
C3 C4 C8 121.4(2) . .
C6 C5 C4 119.8(2) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C7 C6 C5 120.4(2) . .
C7 C6 O5 124.0(2) . .
C5 C6 O5 115.5(2) . .
C6 C7 C2 119.7(2) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
O3 C8 O4 120.8(2) . .
O3 C8 C4 120.4(2) . .
O4 C8 C4 118.7(2) . .
O3 C8 Cd1 60.60(12) . 2_645
O4 C8 Cd1 60.27(13) . 2_645
C4 C8 Cd1 173.38(17) . 2_645
C14 C9 C10 121.8(2) . .
C14 C9 O5 119.9(2) . .
C10 C9 O5 118.3(2) . .
C9 C10 C11 118.4(2) . .
C9 C10 C15 120.3(2) . .
C11 C10 C15 121.3(2) . .
C12 C11 C10 120.2(2) . .
C12 C11 C16 121.7(2) . .
C10 C11 C16 117.9(2) . .
C11 C12 C13 120.2(2) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.9(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C9 C14 C13 119.5(2) . .
C9 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
O7 C15 O6 128.7(2) . .
O7 C15 C10 116.7(2) . .
O6 C15 C10 114.6(2) . .
O9 C16 O8 120.6(2) . .
O9 C16 C11 119.1(2) . .
O8 C16 C11 120.1(2) . .
O9 C16 Cd1 60.62(14) . 2_756
O8 C16 Cd1 60.80(13) . 2_756
C11 C16 Cd1 166.15(17) . 2_756
N1 C17 C18 124.3(3) . .
N1 C17 H17 117.9 . .
C18 C17 H17 117.9 . .
C17 C18 C19 117.9(3) . .
C17 C18 H18 121.0 . .
C19 C18 H18 121.0 . .
C20 C19 C18 119.4(3) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C20 C21 119.6(3) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
N1 C21 N3 122.0(3) . .
N1 C21 C20 121.2(3) . .
N3 C21 C20 116.8(3) . .
N2 C22 N3 122.1(3) . .
N2 C22 C23 121.7(3) . .
N3 C22 C23 116.2(3) . .
C24 C23 C22 119.7(3) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 118.9(3) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C26 C25 C24 118.6(3) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
N2 C26 C25 123.7(3) . .
N2 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.180(2) 1_455
Cd1 O4 2.290(2) 2_645
Cd1 O3 2.2969(18) 2_645
Cd1 O1 2.3113(18) .
Cd1 O9 2.369(2) 2_756
Cd1 O8 2.3722(19) 2_756
Cd1 C8 2.636(2) 2_645
Cd1 C16 2.717(3) 2_756
Cd2 O7 2.234(2) 2_756
Cd2 N2 2.284(2) .
Cd2 N1 2.307(2) .
Cd2 O8 2.3086(19) 1_455
Cd2 O2 2.3242(18) .
Cd2 O1 2.5994(19) .
O1 C1 1.265(3) .
O2 C1 1.253(3) .
O3 C8 1.247(3) .
O4 C8 1.250(3) .
O5 C6 1.390(3) .
O5 C9 1.401(3) .
O6 C15 1.248(3) .
O7 C15 1.248(3) .
O8 C16 1.270(3) .
O9 C16 1.238(3) .
O10 H10A 0.8300 .
O10 H10B 0.8299 .
N1 C21 1.345(4) .
N1 C17 1.353(4) .
N2 C22 1.344(3) .
N2 C26 1.363(4) .
N3 C22 1.385(4) .
N3 C21 1.391(4) .
N3 H3A 0.79(4) .
C1 C2 1.512(3) .
C2 C3 1.393(3) .
C2 C7 1.401(3) .
C3 C4 1.395(3) .
C3 H3 0.9300 .
C4 C5 1.392(3) .
C4 C8 1.500(3) .
C5 C6 1.387(3) .
C5 H5 0.9300 .
C6 C7 1.386(3) .
C7 H7 0.9300 .
C9 C14 1.384(4) .
C9 C10 1.386(3) .
C10 C11 1.402(3) .
C10 C15 1.513(3) .
C11 C12 1.389(3) .
C11 C16 1.499(3) .
C12 C13 1.393(4) .
C12 H12 0.9300 .
C13 C14 1.385(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C17 C18 1.369(5) .
C17 H17 0.9300 .
C18 C19 1.386(5) .
C18 H18 0.9300 .
C19 C20 1.371(5) .
C19 H19 0.9300 .
C20 C21 1.407(4) .
C20 H20 0.9300 .
C22 C23 1.410(4) .
C23 C24 1.365(5) .
C23 H23 0.9300 .
C24 C25 1.392(5) .
C24 H24 0.9300 .
C25 C26 1.368(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
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
O10 H10A O2 0.83 2.07 2.884(3) 166.8 1_455
N3 H3A O10 0.79(4) 2.25(4) 3.025(4) 167(4) 2_666
