#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:14:44 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/17/7041744.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_7041744
loop_
_publ_author_name
'Zhang, Xin'
'Wang, Zhong-Jie'
'Chen, Shu-Guang'
'Shi, Zhen-Zhen'
'Chen, Jin-Xi'
'Zheng, He-Gen'
_publ_section_title
;
 Cd-Based metal-organic frameworks from solvothermal reactions involving
 in situ aldimine condensation and the highly sensitive detection of
 Fe(3+) ions.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2332
_journal_page_last               2338
_journal_paper_doi               10.1039/c6dt04675d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C22 H18 Cd N6 O7'
_chemical_formula_weight         590.82
_chemical_name_systematic        2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0930(5)
_cell_length_b                   17.1361(8)
_cell_length_c                   13.4071(6)
_cell_measurement_reflns_used    6698
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      0.800
_cell_volume                     2289.39(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15557
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                4296
_reflns_number_total             5249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04675d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7041744--7041747.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7041744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.183993(16) 1.053151(9) 0.749883(14) 0.03369(8) Uani 1 1 d .
O1 O 0.4390(2) 1.04041(11) 0.7666(2) 0.0570(6) Uani 1 1 d .
C19 C 0.8012(2) 1.23309(15) 0.73218(18) 0.0339(5) Uani 1 1 d .
H19 H 0.8812 1.2593 0.7293 0.041 Uiso 1 1 calc R
O5 O -0.0766(2) 1.03571(11) 0.7226(2) 0.0613(6) Uani 1 1 d .
O2 O 0.33280(17) 1.15163(12) 0.75736(16) 0.0543(6) Uani 1 1 d .
C16 C 0.5647(2) 1.15512(13) 0.74641(16) 0.0287(5) Uani 1 1 d .
C15 C 0.4385(2) 1.11312(15) 0.75755(18) 0.0343(5) Uani 1 1 d .
O4 O 0.03009(17) 1.14622(10) 0.71678(16) 0.0481(5) Uani 1 1 d .
C21 C 0.5691(2) 1.23601(14) 0.75110(18) 0.0327(5) Uani 1 1 d .
H21 H 0.4928 1.2640 0.7598 0.039 Uiso 1 1 calc R
C20 C 0.6870(2) 1.27525(15) 0.74278(18) 0.0349(5) Uani 1 1 d .
C22 C -0.0763(2) 1.10778(15) 0.72059(19) 0.0361(5) Uani 1 1 d .
N6 N 0.1824(2) 0.95564(12) 0.63926(18) 0.0437(5) Uani 1 1 d .
N2 N 0.1079(2) 0.88103(12) 0.96749(15) 0.0380(5) Uani 1 1 d .
N1 N 0.1774(2) 0.98047(12) 0.88680(16) 0.0395(5) Uani 1 1 d .
C18 C 0.7977(2) 1.15262(14) 0.72585(17) 0.0302(5) Uani 1 1 d .
C5 C 0.0655(2) 0.74331(14) 1.00184(16) 0.0360(6) Uani 1 1 d .
N4 N 0.0164(3) 0.60856(13) 1.03179(18) 0.0499(6) Uani 1 1 d .
C7 C -0.1526(3) 0.70595(13) 1.04453(18) 0.0360(5) Uani 1 1 d .
C17 C 0.6781(2) 1.11306(14) 0.73210(16) 0.0290(5) Uani 1 1 d .
H17 H 0.6744 1.0590 0.7267 0.035 Uiso 1 1 calc R
N5 N -0.2426(2) 0.64812(12) 1.06993(15) 0.0386(5) Uani 1 1 d .
C4 C 0.0214(3) 0.82152(14) 0.99442(18) 0.0370(6) Uani 1 1 d .
C3 C 0.0765(3) 0.93272(14) 0.8917(2) 0.0399(6) Uani 1 1 d .
H3 H -0.0053 0.9344 0.8487 0.048 Uiso 1 1 calc R
C9 C -0.1053(3) 0.83994(15) 1.0100(2) 0.0458(7) Uani 1 1 d .
H9 H -0.1343 0.8915 1.0034 0.055 Uiso 1 1 calc R
N3 N 0.1899(2) 0.72461(13) 0.98192(16) 0.0449(5) Uani 1 1 d .
C6 C -0.0222(3) 0.68481(14) 1.02678(18) 0.0368(6) Uani 1 1 d .
C14 C 0.2890(3) 0.91568(15) 0.6284(2) 0.0432(6) Uani 1 1 d .
H14 H 0.3758 0.9293 0.6573 0.052 Uiso 1 1 calc R
C1 C 0.2786(3) 0.95797(16) 0.9631(2) 0.0487(7) Uani 1 1 d .
H1 H 0.3625 0.9815 0.9778 0.058 Uiso 1 1 calc R
C2 C 0.2374(3) 0.89679(18) 1.0129(2) 0.0522(7) Uani 1 1 d .
H2 H 0.2864 0.8704 1.0672 0.063 Uiso 1 1 calc R
C8 C -0.1921(3) 0.78226(15) 1.0358(2) 0.0451(7) Uani 1 1 d .
H8 H -0.2776 0.7960 1.0471 0.054 Uiso 1 1 calc R
C13 C 0.0753(3) 0.91575(19) 0.5870(3) 0.0614(9) Uani 1 1 d .
H13 H -0.0142 0.9304 0.5826 0.074 Uiso 1 1 calc R
C10 C 0.2231(3) 0.65050(18) 0.9881(2) 0.0576(8) Uani 1 1 d .
H10 H 0.3072 0.6358 0.9747 0.069 Uiso 1 1 calc R
C11 C 0.1374(3) 0.59312(19) 1.0140(3) 0.0615(8) Uani 1 1 d .
H11 H 0.1672 0.5417 1.0189 0.074 Uiso 1 1 calc R
C12 C 0.1194(3) 0.85214(18) 0.5428(2) 0.0587(8) Uani 1 1 d .
H12 H 0.0675 0.8159 0.5023 0.070 Uiso 1 1 calc R
O2W O 0.9085(3) 0.40776(16) 0.6729(2) 0.0744(8) Uani 1 1 d .
O3 O 0.68738(17) 1.35447(11) 0.74770(16) 0.0522(6) Uani 1 1 d .
H3A H 0.7552 1.3714 0.7287 0.078 Uiso 1 1 calc R
O1W O 0.0860(4) 0.28894(17) 0.6339(4) 0.1294(17) Uani 1 1 d .
H2WA H 0.935(4) 0.449(2) 0.676(3) 0.068(12) Uiso 1 1 d .
H1WB H 0.087(5) 0.247(3) 0.669(4) 0.136(19) Uiso 1 1 d .
H1WA H 0.144(4) 0.285(2) 0.601(3) 0.087(14) Uiso 1 1 d .
H2WB H 0.960(5) 0.377(3) 0.653(4) 0.13(2) Uiso 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
O4 Cd1 N1 117.05(8) . .
O4 Cd1 N6 118.27(8) . .
N1 Cd1 N6 97.52(8) . .
O4 Cd1 O2 84.90(7) . .
N1 Cd1 O2 119.30(8) . .
N6 Cd1 O2 121.68(8) . .
O4 Cd1 O1 137.81(6) . .
N1 Cd1 O1 92.36(8) . .
N6 Cd1 O1 84.00(8) . .
O2 Cd1 O1 53.48(6) . .
O4 Cd1 O5 52.99(6) . .
N1 Cd1 O5 83.72(8) . .
N6 Cd1 O5 85.44(8) . .
O2 Cd1 O5 137.84(6) . .
O1 Cd1 O5 168.15(7) . .
O4 Cd1 C15 110.98(7) . .
N1 Cd1 C15 109.12(8) . .
N6 Cd1 C15 102.27(8) . .
O2 Cd1 C15 26.68(7) . .
O1 Cd1 C15 26.94(6) . .
O5 Cd1 C15 163.68(7) . .
O4 Cd1 C22 26.84(7) . .
N1 Cd1 C22 98.91(7) . .
N6 Cd1 C22 104.67(8) . .
O2 Cd1 C22 111.45(7) . .
O1 Cd1 C22 164.65(7) . .
O5 Cd1 C22 26.41(6) . .
C15 Cd1 C22 137.79(8) . .
C15 O1 Cd1 85.29(15) . .
C18 C19 C20 120.9(2) . .
C22 O5 Cd1 83.29(16) . .
C15 O2 Cd1 99.62(15) . .
C21 C16 C17 120.2(2) . .
C21 C16 C15 120.0(2) . .
C17 C16 C15 119.9(2) . .
O1 C15 O2 121.0(2) . .
O1 C15 C16 120.0(2) . .
O2 C15 C16 119.1(2) . .
O1 C15 Cd1 67.77(14) . .
O2 C15 Cd1 53.70(12) . .
C16 C15 Cd1 169.47(17) . .
C22 O4 Cd1 100.88(15) . .
C20 C21 C16 120.2(2) . .
O3 C20 C19 122.0(2) . .
O3 C20 C21 118.4(2) . .
C19 C20 C21 119.6(2) . .
O5 C22 O4 121.7(2) . .
O5 C22 C18 120.5(2) . 1_455
O4 C22 C18 117.8(2) . 1_455
O5 C22 Cd1 70.30(15) . .
O4 C22 Cd1 52.29(12) . .
C18 C22 Cd1 164.73(18) 1_455 .
C14 N6 C13 106.2(2) . .
C14 N6 Cd1 123.26(18) . .
C13 N6 Cd1 129.32(19) . .
C3 N2 C2 107.3(2) . .
C3 N2 C4 125.6(2) . .
C2 N2 C4 127.2(2) . .
C3 N1 C1 106.0(2) . .
C3 N1 Cd1 120.89(18) . .
C1 N1 Cd1 130.64(18) . .
C19 C18 C17 119.6(2) . .
C19 C18 C22 120.1(2) . 1_655
C17 C18 C22 120.1(2) . 1_655
N3 C5 C4 120.0(2) . .
N3 C5 C6 120.7(2) . .
C4 C5 C6 119.3(2) . .
C11 N4 C6 116.9(3) . .
C8 C7 C6 119.7(2) . .
C8 C7 N5 119.9(2) . .
C6 C7 N5 120.4(2) . .
C16 C17 C18 119.6(2) . .
C14 N5 C12 106.5(2) 4_576 4_576
C14 N5 C7 126.9(2) 4_576 .
C12 N5 C7 126.5(2) 4_576 .
C9 C4 C5 120.1(2) . .
C9 C4 N2 119.9(2) . .
C5 C4 N2 119.9(2) . .
N1 C3 N2 110.8(2) . .
C4 C9 C8 120.9(2) . .
C10 N3 C5 116.7(2) . .
N4 C6 C5 120.5(2) . .
N4 C6 C7 120.1(2) . .
C5 C6 C7 119.4(2) . .
N6 C14 N5 111.5(2) . 4_675
C2 C1 N1 109.5(2) . .
C1 C2 N2 106.3(3) . .
C7 C8 C9 120.7(3) . .
C12 C13 N6 109.8(3) . .
N3 C10 C11 122.5(3) . .
N4 C11 C10 122.6(3) . .
C13 C12 N5 106.0(2) . 4_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.2214(17) .
Cd1 N1 2.228(2) .
Cd1 N6 2.233(2) .
Cd1 O2 2.2508(19) .
Cd1 O1 2.558(2) .
Cd1 O5 2.614(2) .
Cd1 C15 2.754(2) .
Cd1 C22 2.758(2) .
O1 C15 1.252(3) .
C19 C18 1.382(3) .
C19 C20 1.386(3) .
O5 C22 1.235(3) .
O2 C15 1.254(3) .
C16 C21 1.388(3) .
C16 C17 1.392(3) .
C16 C15 1.491(3) .
O4 C22 1.268(3) .
C21 C20 1.387(3) .
C20 O3 1.359(3) .
C22 C18 1.497(3) 1_455
N6 C14 1.302(3) .
N6 C13 1.374(4) .
N2 C3 1.347(3) .
N2 C2 1.378(3) .
N2 C4 1.425(3) .
N1 C3 1.316(3) .
N1 C1 1.381(4) .
C18 C17 1.398(3) .
C18 C22 1.497(3) 1_655
C5 N3 1.363(3) .
C5 C4 1.410(3) .
C5 C6 1.412(3) .
N4 C11 1.307(4) .
N4 C6 1.362(3) .
C7 C8 1.367(3) .
C7 C6 1.421(3) .
C7 N5 1.422(3) .
N5 C14 1.354(3) 4_576
N5 C12 1.382(3) 4_576
C4 C9 1.365(4) .
C9 C8 1.401(4) .
N3 C10 1.313(4) .
C14 N5 1.354(3) 4_675
C1 C2 1.344(4) .
C13 C12 1.350(4) .
C10 C11 1.390(4) .
C12 N5 1.382(3) 4_675
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
O2W H2WB O1W 0.81(5) 2.02(5) 2.815(4) 166(5) 1_655
O1W H1WA N3 0.80(4) 2.38(4) 3.139(4) 159(4) 2_546
O1W H1WB O4 0.85(5) 1.96(5) 2.781(4) 160(5) 1_545
O2W H2WA O1 0.76(4) 2.08(4) 2.792(3) 156(4) 2_646
O3 H3A O2W 0.82 1.93 2.745(3) 175.2 1_565
