#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:18:09 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/71/7057172.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_7057172
loop_
_publ_author_name
'Zhang, Jian'
'Zhao, Lili'
'Liu, Yinxia'
'Li, Mingyue'
'Li, Gang'
'Meng, Xiangru'
_publ_section_title
;
 Two luminescent transition-metal--organic frameworks with a predesigned
 ligand as highly sensitive and selective iron(iii) sensors
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6839
_journal_paper_doi               10.1039/C8NJ00656C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C17 H9 Cd N4 O4'
_chemical_formula_sum            'C17 H9 Cd N4 O4'
_chemical_formula_weight         445.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-07 deposited with the CCDC.
2018-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.045(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5212(9)
_cell_length_b                   10.3722(6)
_cell_length_c                   13.4774(8)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3517
_cell_measurement_theta_min      3.2326
_cell_volume                     1633.59(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6391
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.239
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_correction_T_min  0.8469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0280
_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)+(0.0316P)²+0.7887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2593
_reflns_number_total             3034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00656c2.cif
_cod_data_source_block           A2
_cod_depositor_comments
'Adding full bibliography for 7057172--7057173.cif.'
_cod_database_code               7057172
_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   0.744
_shelx_estimated_absorpt_t_max   0.762
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.43137(2) 0.27607(2) 0.17414(2) 0.02331(10) Uani 1 1 d . .
N1 N 0.4516(2) 0.2616(2) 0.3484(2) 0.0225(6) Uani 1 1 d . .
O1 O 0.5390(2) 0.0896(2) 0.24063(16) 0.0322(6) Uani 1 1 d . .
N2 N 0.2436(2) 0.2008(3) 0.1115(2) 0.0284(6) Uani 1 1 d . .
C3 C 0.5719(3) 0.0769(3) 0.3389(2) 0.0229(7) Uani 1 1 d . .
C1 C 0.4159(3) 0.3142(3) 0.4233(2) 0.0215(7) Uani 1 1 d . .
C2 C 0.5279(3) 0.1674(3) 0.4003(2) 0.0205(6) Uani 1 1 d . .
N3 N 0.4656(2) 0.2597(2) 0.5193(2) 0.0225(6) Uani 1 1 d . .
C5 C 0.5374(3) 0.1681(3) 0.5058(2) 0.0209(6) Uani 1 1 d . .
C4 C 0.3354(3) 0.4231(3) 0.4036(2) 0.0242(7) Uani 1 1 d . .
C6 C 0.3421(3) 0.5073(3) 0.4862(3) 0.0279(7) Uani 1 1 d . .
H6A H 0.3976 0.4947 0.5532 0.034 Uiso 1 1 calc R U
C15 C 0.1696(3) 0.2181(3) 0.0120(3) 0.0334(8) Uani 1 1 d . .
H15A H 0.1837 0.2841 -0.0283 0.040 Uiso 1 1 calc R U
C13 C 0.0501(3) 0.0439(3) 0.0243(2) 0.0277(7) Uani 1 1 d . .
C14 C 0.0742(3) 0.1435(3) -0.0330(3) 0.0345(8) Uani 1 1 d . .
H14A H 0.0255 0.1596 -0.1024 0.041 Uiso 1 1 calc R U
C7 C 0.2668(3) 0.6093(3) 0.4692(3) 0.0358(9) Uani 1 1 d . .
H7A H 0.2713 0.6652 0.5246 0.043 Uiso 1 1 calc R U
C11 C 0.2179(3) 0.1085(4) 0.1679(3) 0.0363(9) Uani 1 1 d . .
H11A H 0.2661 0.0968 0.2382 0.044 Uiso 1 1 calc R U
C10 C 0.2517(3) 0.4439(4) 0.3041(3) 0.0374(9) Uani 1 1 d . .
H10A H 0.2466 0.3883 0.2485 0.045 Uiso 1 1 calc R U
C12 C 0.1241(3) 0.0298(4) 0.1278(3) 0.0371(9) Uani 1 1 d . .
H12A H 0.1105 -0.0335 0.1707 0.045 Uiso 1 1 calc R U
C8 C 0.1841(3) 0.6279(3) 0.3689(3) 0.0384(9) Uani 1 1 d . .
C9 C 0.1764(3) 0.5449(4) 0.2865(3) 0.0430(10) Uani 1 1 d . .
H9A H 0.1207 0.5574 0.2196 0.052 Uiso 1 1 calc R U
C16 C 0.1053(4) 0.7348(4) 0.3501(4) 0.0556(12) Uani 1 1 d . .
N4 N 0.0429(4) 0.8185(5) 0.3325(4) 0.0894(15) Uani 1 1 d . .
O2 O 0.6377(2) -0.0143(2) 0.39084(17) 0.0278(5) Uani 1 1 d . .
O3 O 0.6876(2) 0.0171(2) 0.58787(17) 0.0326(6) Uani 1 1 d . .
H3 H 0.6758 0.0078 0.5244 0.049 Uiso 1 1 calc R U
O4 O 0.60646(19) 0.1158(2) 0.68748(16) 0.0304(5) Uani 1 1 d . .
C17 C 0.6130(3) 0.0976(3) 0.5997(2) 0.0245(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 0.0033 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
N1 Cd1 N3 159.33(10) . 4_565
N1 Cd1 N2 94.34(9) . .
N3 Cd1 N2 96.28(9) 4_565 .
N1 Cd1 O1 73.46(8) . .
N3 Cd1 O1 86.86(8) 4_565 .
N2 Cd1 O1 103.22(9) . .
N1 Cd1 O2 109.27(8) . 2_655
N3 Cd1 O2 88.58(8) 4_565 2_655
N2 Cd1 O2 89.25(9) . 2_655
O1 Cd1 O2 167.11(8) . 2_655
N1 Cd1 O4 101.11(8) . 4_565
N3 Cd1 O4 71.51(8) 4_565 4_565
N2 Cd1 O4 162.83(8) . 4_565
O1 Cd1 O4 88.46(8) . 4_565
O2 Cd1 O4 78.66(8) 2_655 4_565
C1 N1 C2 105.2(2) . .
C1 N1 Cd1 142.9(2) . .
C2 N1 Cd1 111.87(18) . .
C3 O1 Cd1 114.8(2) . .
C11 N2 C15 116.5(3) . .
C11 N2 Cd1 116.9(2) . .
C15 N2 Cd1 124.3(2) . .
O1 C3 O2 124.1(3) . .
O1 C3 C2 118.6(3) . .
O2 C3 C2 117.2(3) . .
N3 C1 N1 112.7(3) . .
N3 C1 C4 123.2(3) . .
N1 C1 C4 124.1(3) . .
N1 C2 C5 107.9(3) . .
N1 C2 C3 119.9(3) . .
C5 C2 C3 131.7(3) . .
C1 N3 C5 105.3(2) . .
C1 N3 Cd1 140.1(2) . 4_566
C5 N3 Cd1 110.76(19) . 4_566
N3 C5 C2 108.9(3) . .
N3 C5 C17 118.8(3) . .
C2 C5 C17 132.2(3) . .
C10 C4 C6 118.8(3) . .
C10 C4 C1 121.5(3) . .
C6 C4 C1 119.7(3) . .
C7 C6 C4 120.4(3) . .
C7 C6 H6A 119.8 . .
C4 C6 H6A 119.8 . .
N2 C15 C14 123.2(3) . .
N2 C15 H15A 118.4 . .
C14 C15 H15A 118.4 . .
C12 C13 C14 116.2(3) . .
C12 C13 C13 122.2(4) . 3
C14 C13 C13 121.7(4) . 3
C15 C14 C13 120.2(3) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C6 C7 C8 119.6(3) . .
C6 C7 H7A 120.2 . .
C8 C7 H7A 120.2 . .
N2 C11 C12 123.4(3) . .
N2 C11 H11A 118.3 . .
C12 C11 H11A 118.3 . .
C9 C10 C4 121.2(3) . .
C9 C10 H10A 119.4 . .
C4 C10 H10A 119.4 . .
C11 C12 C13 120.4(3) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C9 C8 C7 120.5(3) . .
C9 C8 C16 119.5(4) . .
C7 C8 C16 120.0(4) . .
C10 C9 C8 119.5(4) . .
C10 C9 H9A 120.3 . .
C8 C9 H9A 120.3 . .
N4 C16 C8 178.1(6) . .
C3 O2 Cd1 113.22(19) . 2_645
C17 O3 H3 109.5 . .
C17 O4 Cd1 111.9(2) . 4_566
O4 C17 O3 120.9(3) . .
O4 C17 C5 120.4(3) . .
O3 C17 C5 118.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.275(2) .
Cd1 N3 2.306(2) 4_565
Cd1 N2 2.329(3) .
Cd1 O1 2.343(2) .
Cd1 O2 2.387(2) 2_655
Cd1 O4 2.411(2) 4_565
N1 C1 1.357(4) .
N1 C2 1.370(4) .
O1 C3 1.245(3) .
N2 C11 1.331(4) .
N2 C15 1.340(4) .
C3 O2 1.284(4) .
C3 C2 1.482(4) .
C1 N3 1.343(4) .
C1 C4 1.474(4) .
C2 C5 1.384(4) .
N3 C5 1.365(4) .
N3 Cd1 2.306(2) 4_566
C5 C17 1.474(4) .
C4 C10 1.390(5) .
C4 C6 1.394(4) .
C6 C7 1.380(5) .
C6 H6A 0.9300 .
C15 C14 1.368(5) .
C15 H15A 0.9300 .
C13 C12 1.377(5) .
C13 C14 1.387(5) .
C13 C13 1.497(6) 3
C14 H14A 0.9300 .
C7 C8 1.391(5) .
C7 H7A 0.9300 .
C11 C12 1.372(5) .
C11 H11A 0.9300 .
C10 C9 1.371(5) .
C10 H10A 0.9300 .
C12 H12A 0.9300 .
C8 C9 1.381(5) .
C8 C16 1.445(5) .
C9 H9A 0.9300 .
C16 N4 1.134(6) .
O2 Cd1 2.387(2) 2_645
O3 C17 1.305(4) .
O3 H3 0.8200 .
O4 C17 1.229(4) .
O4 Cd1 2.411(2) 4_566
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
O3 H3 O2 0.82 1.70 2.521(3) 174.5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cd1 O1 C3 O2 -175.5(2) . .
Cd1 O1 C3 C2 8.3(3) . .
C2 N1 C1 N3 0.4(3) . .
Cd1 N1 C1 N3 -178.6(2) . .
C2 N1 C1 C4 177.9(3) . .
Cd1 N1 C1 C4 -1.1(5) . .
C1 N1 C2 C5 -1.2(3) . .
Cd1 N1 C2 C5 178.17(19) . .
C1 N1 C2 C3 171.3(3) . .
Cd1 N1 C2 C3 -9.3(3) . .
O1 C3 C2 N1 0.6(4) . .
O2 C3 C2 N1 -175.8(3) . .
O1 C3 C2 C5 171.1(3) . .
O2 C3 C2 C5 -5.4(5) . .
N1 C1 N3 C5 0.5(4) . .
C4 C1 N3 C5 -177.0(3) . .
N1 C1 N3 Cd1 -153.8(2) . 4_566
C4 C1 N3 Cd1 28.7(5) . 4_566
C1 N3 C5 C2 -1.2(3) . .
Cd1 N3 C5 C2 161.5(2) 4_566 .
C1 N3 C5 C17 174.8(3) . .
Cd1 N3 C5 C17 -22.5(3) 4_566 .
N1 C2 C5 N3 1.5(3) . .
C3 C2 C5 N3 -169.8(3) . .
N1 C2 C5 C17 -173.7(3) . .
C3 C2 C5 C17 14.9(6) . .
N3 C1 C4 C10 -153.1(3) . .
N1 C1 C4 C10 29.7(5) . .
N3 C1 C4 C6 26.5(5) . .
N1 C1 C4 C6 -150.7(3) . .
C10 C4 C6 C7 0.0(5) . .
C1 C4 C6 C7 -179.6(3) . .
C11 N2 C15 C14 -2.5(5) . .
Cd1 N2 C15 C14 159.7(3) . .
N2 C15 C14 C13 -0.1(6) . .
C12 C13 C14 C15 2.4(5) . .
C13 C13 C14 C15 -176.7(4) 3 .
C4 C6 C7 C8 -0.2(5) . .
C15 N2 C11 C12 2.7(5) . .
Cd1 N2 C11 C12 -160.8(3) . .
C6 C4 C10 C9 -0.1(5) . .
C1 C4 C10 C9 179.5(3) . .
N2 C11 C12 C13 -0.3(6) . .
C14 C13 C12 C11 -2.2(6) . .
C13 C13 C12 C11 176.9(4) 3 .
C6 C7 C8 C9 0.4(5) . .
C6 C7 C8 C16 -179.7(3) . .
C4 C10 C9 C8 0.3(6) . .
C7 C8 C9 C10 -0.4(6) . .
C16 C8 C9 C10 179.6(4) . .
O1 C3 O2 Cd1 -53.5(4) . 2_645
C2 C3 O2 Cd1 122.8(2) . 2_645
Cd1 O4 C17 O3 -165.0(2) 4_566 .
Cd1 O4 C17 C5 15.9(4) 4_566 .
N3 C5 C17 O4 4.2(4) . .
C2 C5 C17 O4 179.1(3) . .
N3 C5 C17 O3 -174.9(3) . .
C2 C5 C17 O3 0.0(5) . .
