#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/50/7035073.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_7035073
loop_
_publ_author_name
'Wu, Yunlong'
'Yang, Guo-Ping'
'Zhou, Xiang'
'Li, Jiang'
'Ning, Yan'
'Wang, Yao-Yu'
_publ_section_title
;
 Three new luminescent Cd(ii)-MOFs by regulating the tetracarboxylate and
 auxiliary co-ligands, displaying high sensitivity for Fe(3+) in aqueous
 solution.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10385
_journal_page_last               10391
_journal_paper_doi               10.1039/c5dt00492f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C21 H13 Cd N2 O4'
_chemical_formula_sum            'C21 H13 Cd N2 O4'
_chemical_formula_weight         469.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-28 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.813(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.300(3)
_cell_length_b                   12.482(2)
_cell_length_c                   18.020(3)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.673
_cell_measurement_theta_min      2.260
_cell_volume                     3441.0(10)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8395
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2382
_reflns_number_total             3027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00492f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7035071--7035073.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035073
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O4 O 0.70665(17) -0.1498(2) 1.00163(15) 0.0283(7) Uani 1 1 d .
C11 C 0.6852(3) -0.0507(4) 1.0025(2) 0.0260(10) Uani 1 1 d .
C9 C 0.5886(2) -0.0257(3) 0.9973(2) 0.0217(9) Uani 1 1 d .
C8 C 0.5503(3) 0.0336(3) 0.9388(2) 0.0248(9) Uani 1 1 d .
C10 C 0.5382(3) -0.0579(3) 1.0556(2) 0.0258(10) Uani 1 1 d .
H10 H 0.5645 -0.0979 1.0933 0.031 Uiso 1 1 calc R
C5 C 0.6007(3) 0.0669(3) 0.8724(2) 0.0243(10) Uani 1 1 d .
C6 C 0.6616(3) -0.0027(3) 0.8405(2) 0.0294(10) Uani 1 1 d .
H6 H 0.6697 -0.0708 0.8604 0.035 Uiso 1 1 calc R
Cd1 Cd 0.83700(2) 0.19522(3) 0.555821(16) 0.02958(12) Uani 1 1 d .
O2 O 0.8044(2) 0.0946(3) 0.65758(17) 0.0486(9) Uani 1 1 d .
N1 N 0.9836(2) 0.2305(3) 0.5850(2) 0.0386(10) Uani 1 1 d .
N2 N 0.9221(2) 0.1297(3) 0.46252(19) 0.0347(9) Uani 1 1 d .
C17 C 1.0440(3) 0.1940(4) 0.5374(3) 0.0374(12) Uani 1 1 d .
C16 C 1.0103(3) 0.1325(4) 0.4721(2) 0.0333(11) Uani 1 1 d .
C12 C 0.8886(3) 0.0804(4) 0.4036(3) 0.0426(12) Uani 1 1 d .
H12 H 0.8281 0.0785 0.3978 0.051 Uiso 1 1 calc R
C15 C 1.0644(3) 0.0828(4) 0.4206(3) 0.0438(13) Uani 1 1 d .
H15 H 1.1248 0.0837 0.4273 0.053 Uiso 1 1 calc R
C18 C 1.1320(3) 0.2107(4) 0.5492(3) 0.0514(14) Uani 1 1 d .
H18 H 1.1727 0.1837 0.5162 0.062 Uiso 1 1 calc R
C14 C 1.0274(3) 0.0322(4) 0.3598(3) 0.0494(14) Uani 1 1 d .
H14 H 1.0627 -0.0015 0.3253 0.059 Uiso 1 1 calc R
C13 C 0.9389(4) 0.0318(4) 0.3504(3) 0.0484(14) Uani 1 1 d .
H13 H 0.9130 -0.0006 0.3092 0.058 Uiso 1 1 calc R
C20 C 1.0985(4) 0.3053(5) 0.6589(3) 0.0661(17) Uani 1 1 d .
H20 H 1.1159 0.3432 0.7010 0.079 Uiso 1 1 calc R
C21 C 1.0117(4) 0.2856(4) 0.6441(3) 0.0570(15) Uani 1 1 d .
H21 H 0.9705 0.3119 0.6769 0.068 Uiso 1 1 calc R
C19 C 1.1586(4) 0.2677(5) 0.6102(3) 0.0653(17) Uani 1 1 d .
H19 H 1.2178 0.2809 0.6185 0.078 Uiso 1 1 calc R
O3 O 0.7375(2) 0.0229(2) 1.00950(18) 0.0418(8) Uani 1 1 d .
O1 O 0.7531(2) 0.2567(3) 0.66285(17) 0.0524(10) Uani 1 1 d .
C3 C 0.6386(3) 0.1966(4) 0.7799(2) 0.0374(12) Uani 1 1 d .
H3 H 0.6304 0.2643 0.7593 0.045 Uiso 1 1 calc R
C2 C 0.7004(3) 0.1289(3) 0.7503(2) 0.0280(10) Uani 1 1 d .
C7 C 0.7094(3) 0.0281(4) 0.7801(2) 0.0304(10) Uani 1 1 d .
H7 H 0.7485 -0.0199 0.7592 0.036 Uiso 1 1 calc R
C1 C 0.7569(3) 0.1637(4) 0.6862(2) 0.0319(11) Uani 1 1 d .
C4 C 0.5889(3) 0.1654(3) 0.8394(2) 0.0351(11) Uani 1 1 d .
H4 H 0.5467 0.2118 0.8576 0.042 Uiso 1 1 calc R
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
C11 O4 Cd1 117.3(3) . 6_556
C11 O4 Cd1 138.5(3) . 4_646
Cd1 O4 Cd1 103.37(11) 6_556 4_646
O3 C11 O4 123.9(4) . .
O3 C11 C9 119.3(4) . .
O4 C11 C9 116.7(4) . .
C10 C9 C8 119.6(4) . .
C10 C9 C11 116.8(4) . .
C8 C9 C11 123.4(4) . .
C10 C8 C9 117.1(4) 5_657 .
C10 C8 C5 120.8(4) 5_657 .
C9 C8 C5 122.1(4) . .
C9 C10 C8 123.3(4) . 5_657
C9 C10 H10 118.4 . .
C8 C10 H10 118.4 5_657 .
C4 C5 C6 117.4(4) . .
C4 C5 C8 121.9(4) . .
C6 C5 C8 120.7(4) . .
C7 C6 C5 121.0(4) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
O4 Cd1 O2 90.43(11) 6 .
O4 Cd1 O4 76.63(11) 6 4_656
O2 Cd1 O4 139.67(11) . 4_656
O4 Cd1 N2 95.70(12) 6 .
O2 Cd1 N2 121.70(13) . .
O4 Cd1 N2 97.76(12) 4_656 .
O4 Cd1 N1 166.82(12) 6 .
O2 Cd1 N1 98.21(13) . .
O4 Cd1 N1 102.43(12) 4_656 .
N2 Cd1 N1 71.30(13) . .
O4 Cd1 O1 87.16(11) 6 .
O2 Cd1 O1 54.43(11) . .
O4 Cd1 O1 86.50(11) 4_656 .
N2 Cd1 O1 175.32(13) . .
N1 Cd1 O1 105.96(13) . .
C1 O2 Cd1 95.0(3) . .
C21 N1 C17 117.8(4) . .
C21 N1 Cd1 125.0(3) . .
C17 N1 Cd1 117.2(3) . .
C12 N2 C16 119.1(4) . .
C12 N2 Cd1 122.5(3) . .
C16 N2 Cd1 118.1(3) . .
N1 C17 C18 121.9(5) . .
N1 C17 C16 116.3(4) . .
C18 C17 C16 121.8(5) . .
N2 C16 C15 120.0(4) . .
N2 C16 C17 116.5(4) . .
C15 C16 C17 123.5(4) . .
N2 C12 C13 123.3(5) . .
N2 C12 H12 118.3 . .
C13 C12 H12 118.3 . .
C14 C15 C16 119.4(5) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C19 C18 C17 118.9(5) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C13 C14 C15 119.7(5) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C13 C12 118.4(5) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
C19 C20 C21 118.2(6) . .
C19 C20 H20 120.9 . .
C21 C20 H20 120.9 . .
N1 C21 C20 123.2(5) . .
N1 C21 H21 118.4 . .
C20 C21 H21 118.4 . .
C20 C19 C18 120.0(5) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C1 O1 Cd1 87.2(3) . .
C4 C3 C2 121.0(4) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C7 C2 C3 118.5(4) . .
C7 C2 C1 120.3(4) . .
C3 C2 C1 121.2(4) . .
C2 C7 C6 120.9(4) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
O1 C1 O2 122.3(4) . .
O1 C1 C2 120.3(4) . .
O2 C1 C2 117.3(4) . .
C5 C4 C3 121.1(4) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C11 1.280(5) .
O4 Cd1 2.280(3) 6_556
O4 Cd1 2.289(3) 4_646
C11 O3 1.224(5) .
C11 C9 1.511(5) .
C9 C10 1.373(5) .
C9 C8 1.409(5) .
C8 C10 1.392(5) 5_657
C8 C5 1.492(5) .
C10 C8 1.392(5) 5_657
C10 H10 0.9300 .
C5 C4 1.377(5) .
C5 C6 1.403(5) .
C6 C7 1.375(5) .
C6 H6 0.9300 .
Cd1 O4 2.280(3) 6
Cd1 O2 2.283(3) .
Cd1 O4 2.289(3) 4_656
Cd1 N2 2.292(3) .
Cd1 N1 2.339(4) .
Cd1 O1 2.454(3) .
O2 C1 1.245(5) .
N1 C21 1.334(6) .
N1 C17 1.349(6) .
N2 C12 1.324(6) .
N2 C16 1.360(5) .
C17 C18 1.376(6) .
C17 C16 1.490(6) .
C16 C15 1.398(6) .
C12 C13 1.378(6) .
C12 H12 0.9300 .
C15 C14 1.380(7) .
C15 H15 0.9300 .
C18 C19 1.367(7) .
C18 H18 0.9300 .
C14 C13 1.362(7) .
C14 H14 0.9300 .
C13 H13 0.9300 .
C20 C19 1.363(8) .
C20 C21 1.373(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C19 H19 0.9300 .
O1 C1 1.235(5) .
C3 C4 1.380(6) .
C3 C2 1.380(6) .
C3 H3 0.9300 .
C2 C7 1.374(6) .
C2 C1 1.518(6) .
C7 H7 0.9300 .
C4 H4 0.9300 .
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 O4 C11 O3 22.5(5) 6_556 .
Cd1 O4 C11 O3 -144.8(3) 4_646 .
Cd1 O4 C11 C9 -155.1(3) 6_556 .
Cd1 O4 C11 C9 37.7(5) 4_646 .
O3 C11 C9 C10 -112.1(5) . .
O4 C11 C9 C10 65.6(5) . .
O3 C11 C9 C8 63.8(5) . .
O4 C11 C9 C8 -118.5(4) . .
C10 C9 C8 C10 0.9(6) . 5_657
C11 C9 C8 C10 -174.9(4) . 5_657
C10 C9 C8 C5 -177.4(4) . .
C11 C9 C8 C5 6.8(6) . .
C8 C9 C10 C8 -1.0(7) . 5_657
C11 C9 C10 C8 175.1(4) . 5_657
C10 C8 C5 C4 40.4(6) 5_657 .
C9 C8 C5 C4 -141.3(4) . .
C10 C8 C5 C6 -138.7(4) 5_657 .
C9 C8 C5 C6 39.5(6) . .
C4 C5 C6 C7 2.1(7) . .
C8 C5 C6 C7 -178.8(4) . .
O4 Cd1 O2 C1 -80.5(3) 6 .
O4 Cd1 O2 C1 -10.9(4) 4_656 .
N2 Cd1 O2 C1 -177.5(3) . .
N1 Cd1 O2 C1 109.4(3) . .
O1 Cd1 O2 C1 5.7(3) . .
O4 Cd1 N1 C21 166.6(5) 6 .
O2 Cd1 N1 C21 -63.0(4) . .
O4 Cd1 N1 C21 82.2(4) 4_656 .
N2 Cd1 N1 C21 176.3(4) . .
O1 Cd1 N1 C21 -7.7(4) . .
O4 Cd1 N1 C17 -12.1(7) 6 .
O2 Cd1 N1 C17 118.4(3) . .
O4 Cd1 N1 C17 -96.5(3) 4_656 .
N2 Cd1 N1 C17 -2.4(3) . .
O1 Cd1 N1 C17 173.6(3) . .
O4 Cd1 N2 C12 -2.5(4) 6 .
O2 Cd1 N2 C12 91.6(4) . .
O4 Cd1 N2 C12 -79.7(4) 4_656 .
N1 Cd1 N2 C12 179.7(4) . .
O1 Cd1 N2 C12 125.0(14) . .
O4 Cd1 N2 C16 -175.8(3) 6 .
O2 Cd1 N2 C16 -81.8(3) . .
O4 Cd1 N2 C16 106.9(3) 4_656 .
N1 Cd1 N2 C16 6.4(3) . .
O1 Cd1 N2 C16 -48.4(16) . .
C21 N1 C17 C18 1.0(7) . .
Cd1 N1 C17 C18 179.8(4) . .
C21 N1 C17 C16 179.8(4) . .
Cd1 N1 C17 C16 -1.5(5) . .
C12 N2 C16 C15 -0.7(6) . .
Cd1 N2 C16 C15 172.9(3) . .
C12 N2 C16 C17 177.0(4) . .
Cd1 N2 C16 C17 -9.4(5) . .
N1 C17 C16 N2 7.1(6) . .
C18 C17 C16 N2 -174.1(4) . .
N1 C17 C16 C15 -175.2(4) . .
C18 C17 C16 C15 3.5(7) . .
C16 N2 C12 C13 -0.5(7) . .
Cd1 N2 C12 C13 -173.8(4) . .
N2 C16 C15 C14 0.8(7) . .
C17 C16 C15 C14 -176.7(4) . .
N1 C17 C18 C19 -1.2(8) . .
C16 C17 C18 C19 -179.9(5) . .
C16 C15 C14 C13 0.3(7) . .
C15 C14 C13 C12 -1.5(8) . .
N2 C12 C13 C14 1.6(8) . .
C17 N1 C21 C20 -0.8(8) . .
Cd1 N1 C21 C20 -179.4(4) . .
C19 C20 C21 N1 0.8(9) . .
C21 C20 C19 C18 -1.0(9) . .
C17 C18 C19 C20 1.2(8) . .
O4 Cd1 O1 C1 86.9(3) 6 .
O2 Cd1 O1 C1 -5.7(3) . .
O4 Cd1 O1 C1 163.6(3) 4_656 .
N2 Cd1 O1 C1 -40.8(16) . .
N1 Cd1 O1 C1 -94.4(3) . .
C4 C3 C2 C7 2.0(7) . .
C4 C3 C2 C1 -178.4(4) . .
C3 C2 C7 C6 -3.5(7) . .
C1 C2 C7 C6 177.0(4) . .
C5 C6 C7 C2 1.4(7) . .
Cd1 O1 C1 O2 10.1(5) . .
Cd1 O1 C1 C2 -168.0(4) . .
Cd1 O2 C1 O1 -10.9(5) . .
Cd1 O2 C1 C2 167.3(3) . .
C7 C2 C1 O1 -174.9(4) . .
C3 C2 C1 O1 5.6(7) . .
C7 C2 C1 O2 7.0(6) . .
C3 C2 C1 O2 -172.6(4) . .
C6 C5 C4 C3 -3.5(7) . .
C8 C5 C4 C3 177.3(4) . .
C2 C3 C4 C5 1.5(7) . .
