#------------------------------------------------------------------------------
#$Date: 2019-09-20 03:43:04 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233977.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_7233977
loop_
_publ_author_name
'Yue, Qi'
'Wang, Yuan-Yuan'
'Hu, Xiao-Lu'
'Guo, Wei-Xiao'
'Gao, En-Qing'
_publ_section_title
;
 Eight coordination compounds assembled from unexplored semi-rigid
 ether-based unsymmetrical tetracarboxylate and various dipyridyl ligands:
 structural variation, magnetic and photoluminescence properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01128E
_journal_year                    2019
_chemical_formula_sum            'C52 H44 Cd N4 O25'
_chemical_formula_weight         1237.32
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-07-16 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.2268(9)
_cell_length_b                   7.9018(2)
_cell_length_c                   21.6843(7)
_cell_measurement_reflns_used    8781
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.66
_cell_volume                     5255.7(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35010
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         1.912
_exptl_absorpt_coefficient_mu    0.510
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0331
_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)+(0.0445P)²+2.6030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5563
_reflns_number_total             6475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01128e2.cif
_cod_data_source_block           2
_cod_database_code               7233977
_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.
;
_shelxl_version_number           2014-3
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
Cd1 Cd 0.0000 0.51401(2) 0.2500 0.01941(7) Uani 1 2 d S T P
N1 N 0.04968(5) 0.5585(2) 0.18491(7) 0.0257(4) Uani 1 1 d . . .
N2 N 0.17947(6) 0.7031(2) -0.04094(8) 0.0336(4) Uani 1 1 d . . .
O1 O 0.04187(4) 0.72486(16) 0.31592(6) 0.0238(3) Uani 1 1 d . . .
O2 O 0.06316(4) 0.45987(16) 0.33404(6) 0.0253(3) Uani 1 1 d . . .
O3 O 0.03648(5) 0.6128(2) 0.45385(7) 0.0366(4) Uani 1 1 d . . .
O4 O 0.05950(5) 0.8228(2) 0.52050(7) 0.0345(4) Uani 1 1 d . . .
H4A H 0.0358(9) 0.803(4) 0.5331(13) 0.058(9) Uiso 1 1 d . . .
O5 O 0.14585(4) 0.61847(17) 0.31044(6) 0.0279(3) Uani 1 1 d . . .
O6 O 0.16141(7) 1.1758(2) 0.21648(8) 0.0542(5) Uani 1 1 d . . .
O7 O 0.19603(6) 1.1528(2) 0.13869(7) 0.0427(4) Uani 1 1 d . . .
O8 O 0.23912(6) 0.9530(2) 0.09504(7) 0.0421(4) Uani 1 1 d . . .
O9 O 0.27167(5) 0.7106(2) 0.12126(8) 0.0416(4) Uani 1 1 d . . .
O10 O 0.0000 0.2320(3) 0.2500 0.0586(8) Uani 1 2 d DS T P
H10B H 0.0122(11) 0.169(4) 0.2785(12) 0.088 Uiso 1 1 d D U .
O11 O -0.01024(6) 0.7478(3) 0.56620(9) 0.0431(4) Uani 1 1 d . . .
H11A H -0.0184(11) 0.644(5) 0.5685(15) 0.074(11) Uiso 1 1 d . . .
H11B H -0.0186(10) 0.807(4) 0.5927(15) 0.067(10) Uiso 1 1 d . . .
O12 O 0.12008(6) 1.2052(2) 0.31683(8) 0.0380(4) Uani 1 1 d D . .
H12A H 0.1082(9) 1.300(3) 0.3167(14) 0.064(9) Uiso 1 1 d D . .
H12B H 0.1348(10) 1.206(5) 0.2883(13) 0.086(12) Uiso 1 1 d D . .
O13 O 0.04737(5) 1.0572(2) 0.34662(7) 0.0317(3) Uani 1 1 d . . .
H13A H 0.0707(12) 1.082(4) 0.3355(16) 0.077(11) Uiso 1 1 d . . .
H13B H 0.0463(8) 0.946(4) 0.3412(12) 0.042(7) Uiso 1 1 d . . .
C1 C 0.06762(6) 0.6153(2) 0.34420(8) 0.0201(4) Uani 1 1 d . . .
C2 C 0.10677(6) 0.6807(2) 0.38976(8) 0.0193(4) Uani 1 1 d . . .
C3 C 0.10478(6) 0.7410(2) 0.44976(8) 0.0218(4) Uani 1 1 d . . .
C4 C 0.06326(6) 0.7181(3) 0.47417(9) 0.0248(4) Uani 1 1 d . . .
C5 C 0.14148(7) 0.8128(3) 0.48659(9) 0.0270(4) Uani 1 1 d . . .
H5A H 0.1403 0.8518 0.5267 0.032 Uiso 1 1 calc R U .
C6 C 0.17991(7) 0.8264(3) 0.46361(9) 0.0300(4) Uani 1 1 d . . .
H6A H 0.2043 0.8759 0.4883 0.036 Uiso 1 1 calc R U .
C7 C 0.18230(6) 0.7668(3) 0.40413(9) 0.0273(4) Uani 1 1 d . . .
H7A H 0.2081 0.7761 0.3888 0.033 Uiso 1 1 calc R U .
C8 C 0.14593(6) 0.6934(2) 0.36811(8) 0.0218(4) Uani 1 1 d . . .
C9 C 0.17159(6) 0.6821(2) 0.27022(8) 0.0221(4) Uani 1 1 d . . .
C10 C 0.16873(6) 0.8473(2) 0.25032(9) 0.0242(4) Uani 1 1 d . . .
H10A H 0.1517 0.9229 0.2681 0.029 Uiso 1 1 calc R U .
C11 C 0.19083(6) 0.9044(2) 0.20391(8) 0.0226(4) Uani 1 1 d . . .
C12 C 0.18206(7) 1.0893(3) 0.18627(9) 0.0301(4) Uani 1 1 d . . .
C13 C 0.21808(6) 0.7890(2) 0.17960(8) 0.0222(4) Uani 1 1 d . . .
C14 C 0.24516(7) 0.8204(3) 0.12909(9) 0.0288(4) Uani 1 1 d . . .
C15 C 0.22100(6) 0.6233(3) 0.20225(9) 0.0254(4) Uani 1 1 d . . .
H15A H 0.2394 0.5478 0.1871 0.030 Uiso 1 1 calc R U .
C16 C 0.19756(6) 0.5672(3) 0.24639(9) 0.0247(4) Uani 1 1 d . . .
H16A H 0.1992 0.4551 0.2597 0.030 Uiso 1 1 calc R U .
C17 C 0.05139(7) 0.7103(3) 0.15812(10) 0.0337(5) Uani 1 1 d . . .
H17A H 0.0341 0.7970 0.1689 0.040 Uiso 1 1 calc R U .
C18 C 0.07615(7) 0.4377(3) 0.17071(9) 0.0277(4) Uani 1 1 d . . .
H18A H 0.0759 0.3326 0.1900 0.033 Uiso 1 1 calc R U .
C19 C 0.07768(7) 0.7436(3) 0.11525(10) 0.0332(5) Uani 1 1 d . . .
H19A H 0.0778 0.8506 0.0974 0.040 Uiso 1 1 calc R U .
C20 C 0.10385(7) 0.4616(3) 0.12867(9) 0.0284(4) Uani 1 1 d . . .
H20A H 0.1221 0.3747 0.1205 0.034 Uiso 1 1 calc R U .
C21 C 0.10415(6) 0.6160(3) 0.09888(9) 0.0244(4) Uani 1 1 d . . .
C22 C 0.13086(6) 0.6453(2) 0.05032(9) 0.0247(4) Uani 1 1 d . . .
C23 C 0.16981(7) 0.5586(3) 0.05089(10) 0.0290(4) Uani 1 1 d . . .
H23A H 0.1796 0.4795 0.0821 0.035 Uiso 1 1 calc R U .
C24 C 0.11703(7) 0.7592(3) 0.00175(10) 0.0314(5) Uani 1 1 d . . .
H24A H 0.0910 0.8176 -0.0002 0.038 Uiso 1 1 calc R U .
C25 C 0.19364(7) 0.5914(3) 0.00485(10) 0.0337(5) Uani 1 1 d . . .
H25A H 0.2199 0.5354 0.0055 0.040 Uiso 1 1 calc R U .
C26 C 0.14195(7) 0.7850(3) -0.04331(10) 0.0345(5) Uani 1 1 d . . .
H26A H 0.1325 0.8607 -0.0759 0.041 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'
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'
Cd Cd -0.8075 1.2024 '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
O10 Cd1 N1 98.76(4) . 2
O10 Cd1 N1 98.76(4) . .
N1 Cd1 N1 162.49(9) 2 .
O10 Cd1 O1 133.64(3) . .
N1 Cd1 O1 83.36(5) 2 .
N1 Cd1 O1 84.58(5) . .
O10 Cd1 O1 133.64(3) . 2
N1 Cd1 O1 84.58(5) 2 2
N1 Cd1 O1 83.36(5) . 2
O1 Cd1 O1 92.71(6) . 2
O10 Cd1 O2 79.98(3) . 2
N1 Cd1 O2 86.69(5) 2 2
N1 Cd1 O2 96.36(5) . 2
O1 Cd1 O2 146.00(4) . 2
O1 Cd1 O2 53.92(4) 2 2
O10 Cd1 O2 79.98(3) . .
N1 Cd1 O2 96.36(5) 2 .
N1 Cd1 O2 86.68(5) . .
O1 Cd1 O2 53.92(4) . .
O1 Cd1 O2 146.00(4) 2 .
O2 Cd1 O2 159.96(6) 2 .
C18 N1 C17 117.61(17) . .
C18 N1 Cd1 123.15(14) . .
C17 N1 Cd1 119.20(13) . .
C26 N2 C25 121.00(17) . .
C1 O1 Cd1 92.25(11) . .
C1 O2 Cd1 90.41(11) . .
C4 O4 H4A 110(2) . .
C8 O5 C9 120.70(14) . .
Cd1 O10 H10B 127(2) . .
H11A O11 H11B 111(3) . .
H12A O12 H12B 107(3) . .
H13A O13 H13B 102(3) . .
O2 C1 O1 123.30(17) . .
O2 C1 C2 120.04(16) . .
O1 C1 C2 116.57(16) . .
C8 C2 C3 118.95(17) . .
C8 C2 C1 117.25(15) . .
C3 C2 C1 123.59(16) . .
C5 C3 C2 119.90(17) . .
C5 C3 C4 121.37(17) . .
C2 C3 C4 118.65(16) . .
O3 C4 O4 123.74(18) . .
O3 C4 C3 122.78(17) . .
O4 C4 C3 113.47(17) . .
C6 C5 C3 120.07(18) . .
C6 C5 H5A 120.0 . .
C3 C5 H5A 120.0 . .
C5 C6 C7 120.55(18) . .
C5 C6 H6A 119.7 . .
C7 C6 H6A 119.7 . .
C8 C7 C6 119.11(18) . .
C8 C7 H7A 120.4 . .
C6 C7 H7A 120.4 . .
C7 C8 O5 123.59(17) . .
C7 C8 C2 121.41(17) . .
O5 C8 C2 114.89(16) . .
C10 C9 C16 121.05(17) . .
C10 C9 O5 122.10(17) . .
C16 C9 O5 116.59(17) . .
C9 C10 C11 121.43(17) . .
C9 C10 H10A 119.3 . .
C11 C10 H10A 119.3 . .
C10 C11 C13 118.24(17) . .
C10 C11 C12 113.62(16) . .
C13 C11 C12 128.14(16) . .
O6 C12 O7 120.4(2) . .
O6 C12 C11 119.61(18) . .
O7 C12 C11 120.02(18) . .
C15 C13 C11 118.54(16) . .
C15 C13 C14 113.41(17) . .
C11 C13 C14 128.04(18) . .
O9 C14 O8 121.94(18) . .
O9 C14 C13 117.50(18) . .
O8 C14 C13 120.52(19) . .
C16 C15 C13 122.44(18) . .
C16 C15 H15A 118.8 . .
C13 C15 H15A 118.8 . .
C9 C16 C15 118.22(18) . .
C9 C16 H16A 120.9 . .
C15 C16 H16A 120.9 . .
N1 C17 C19 122.87(19) . .
N1 C17 H17A 118.6 . .
C19 C17 H17A 118.6 . .
N1 C18 C20 123.02(19) . .
N1 C18 H18A 118.5 . .
C20 C18 H18A 118.5 . .
C17 C19 C21 119.4(2) . .
C17 C19 H19A 120.3 . .
C21 C19 H19A 120.3 . .
C21 C20 C18 119.28(19) . .
C21 C20 H20A 120.4 . .
C18 C20 H20A 120.4 . .
C20 C21 C19 117.67(17) . .
C20 C21 C22 121.69(18) . .
C19 C21 C22 120.63(18) . .
C24 C22 C23 118.10(18) . .
C24 C22 C21 120.26(18) . .
C23 C22 C21 121.64(18) . .
C25 C23 C22 119.4(2) . .
C25 C23 H23A 120.3 . .
C22 C23 H23A 120.3 . .
C26 C24 C22 119.9(2) . .
C26 C24 H24A 120.1 . .
C22 C24 H24A 120.1 . .
N2 C25 C23 120.9(2) . .
N2 C25 H25A 119.6 . .
C23 C25 H25A 119.6 . .
N2 C26 C24 120.8(2) . .
N2 C26 H26A 119.6 . .
C24 C26 H26A 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O10 2.228(2) .
Cd1 N1 2.3115(15) 2
Cd1 N1 2.3115(15) .
Cd1 O1 2.4141(13) .
Cd1 O1 2.4142(13) 2
Cd1 O2 2.4587(14) 2
Cd1 O2 2.4589(14) .
N1 C18 1.336(3) .
N1 C17 1.338(3) .
N2 C26 1.331(3) .
N2 C25 1.340(3) .
O1 C1 1.260(2) .
O2 C1 1.251(2) .
O3 C4 1.203(2) .
O4 C4 1.323(2) .
O4 H4A 0.85(3) .
O5 C8 1.383(2) .
O5 C9 1.387(2) .
O6 C12 1.213(3) .
O7 C12 1.294(2) .
O8 C14 1.276(3) .
O9 C14 1.232(3) .
O10 H10B 0.827(17) .
O11 H11A 0.86(4) .
O11 H11B 0.82(3) .
O12 H12A 0.837(18) .
O12 H12B 0.836(18) .
O13 H13A 0.83(4) .
O13 H13B 0.88(3) .
C1 C2 1.511(2) .
C2 C8 1.393(3) .
C2 C3 1.398(2) .
C3 C5 1.389(3) .
C3 C4 1.501(3) .
C5 C6 1.387(3) .
C5 H5A 0.9300 .
C6 C7 1.388(3) .
C6 H6A 0.9300 .
C7 C8 1.380(3) .
C7 H7A 0.9300 .
C9 C10 1.372(3) .
C9 C16 1.380(3) .
C10 C11 1.397(3) .
C10 H10A 0.9300 .
C11 C13 1.415(3) .
C11 C12 1.523(3) .
C13 C15 1.395(3) .
C13 C14 1.524(3) .
C15 C16 1.383(3) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C19 1.376(3) .
C17 H17A 0.9300 .
C18 C20 1.382(3) .
C18 H18A 0.9300 .
C19 C21 1.391(3) .
C19 H19A 0.9300 .
C20 C21 1.381(3) .
C20 H20A 0.9300 .
C21 C22 1.479(3) .
C22 C24 1.391(3) .
C22 C23 1.394(3) .
C23 C25 1.377(3) .
C23 H23A 0.9300 .
C24 C26 1.374(3) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
