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#$Date: 2019-11-23 10:32:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348359.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_4348359
loop_
_publ_author_name
'Lin, Xiao-Ming'
'Niu, Ji-Liang'
'Lin, Jia'
'Wei, Lei-Ming'
'Hu, Lei'
'Zhang, Gang'
'Cai, Yue-Peng'
_publ_section_title
;
 Lithium-Ion-Battery Anode Materials with Improved Capacity from a
 Metal-Organic Framework.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8244
_journal_page_last               8247
_journal_paper_doi               10.1021/acs.inorgchem.6b01123
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C21 H28 Cd N6 O6, O2'
_chemical_formula_sum            'C21 H33 Cd N6 O8'
_chemical_formula_weight         609.93
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.123(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.353(9)
_cell_length_b                   4.8595(13)
_cell_length_c                   18.323(5)
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.76
_cell_measurement_theta_min      2.39
_cell_volume                     2383.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5157
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(11)
_refine_ls_extinction_coef       0.0100(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1043P)²+53.2864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                2130
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01123_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2383.5(11)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4348359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.25938(4) 0.2800(3) 0.08613(6) 0.0296(5) Uani 1 1 d .
C1 C -0.1713(5) 1.288(6) 0.0923(7) 0.023(3) Uani 1 1 d U
C2 C -0.1194(6) 1.151(4) 0.1401(10) 0.032(4) Uani 1 1 d U
H2A H -0.1238 0.9506 0.1364 0.038 Uiso 1 1 calc R
C3 C -0.0882(5) 1.232(5) 0.0975(9) 0.035(5) Uani 1 1 d .
H3A H -0.1038 1.1586 0.0418 0.042 Uiso 1 1 calc R
H3B H -0.0878 1.4314 0.0936 0.042 Uiso 1 1 calc R
C4 C -0.0350(7) 1.127(5) 0.1445(11) 0.051(5) Uani 1 1 d .
H4A H -0.0349 0.9277 0.1401 0.061 Uiso 1 1 calc R
H4B H -0.0153 1.2013 0.1199 0.061 Uiso 1 1 calc R
C5 C -0.0399(6) 1.112(5) 0.2731(10) 0.047(5) Uani 1 1 d .
H5A H -0.0229 1.1680 0.3306 0.057 Uiso 1 1 calc R
H5B H -0.0417 0.9124 0.2712 0.057 Uiso 1 1 calc R
C6 C -0.0927(6) 1.233(6) 0.2307(9) 0.041(6) Uani 1 1 d .
H6A H -0.1113 1.1658 0.2580 0.049 Uiso 1 1 calc R
H6B H -0.0908 1.4315 0.2353 0.049 Uiso 1 1 calc R
C7 C 0.0217(7) 1.407(4) 0.2623(11) 0.042(5) Uani 1 1 d .
C8 C 0.0743(7) 1.675(4) 0.3710(10) 0.041(5) Uani 1 1 d .
C9 C 0.0754(6) 1.701(4) 0.2500(10) 0.037(5) Uani 1 1 d .
C10 C 0.1756(7) 1.734(6) 0.7126(11) 0.046(7) Uani 1 1 d .
C11 C 0.1370(7) 1.826(6) 0.6264(10) 0.049(6) Uani 1 1 d .
H11A H 0.1230 2.0009 0.6322 0.059 Uiso 1 1 calc R
C12 C 0.1647(7) 1.879(5) 0.5760(9) 0.046(5) Uani 1 1 d .
H12A H 0.1824 1.7141 0.5753 0.056 Uiso 1 1 calc R
H12B H 0.1892 2.0240 0.6025 0.056 Uiso 1 1 calc R
C13 C 0.1286(8) 1.965(5) 0.4861(11) 0.054(6) Uani 1 1 d .
H13A H 0.1147 2.1455 0.4858 0.064 Uiso 1 1 calc R
H13B H 0.1465 1.9758 0.4542 0.064 Uiso 1 1 calc R
C14 C 0.0603(7) 1.711(5) 0.4917(10) 0.052(8) Uani 1 1 d .
H14A H 0.0369 1.5624 0.4641 0.062 Uiso 1 1 calc R
H14B H 0.0412 1.8733 0.4900 0.062 Uiso 1 1 calc R
C15 C 0.0946(7) 1.631(5) 0.5814(10) 0.051(6) Uani 1 1 d .
H15A H 0.0750 1.6212 0.6105 0.061 Uiso 1 1 calc R
H15B H 0.1081 1.4494 0.5825 0.061 Uiso 1 1 calc R
C16 C 0.2002(6) 1.735(4) 0.1169(8) 0.031(5) Uani 1 1 d .
C17 C 0.1584(6) 1.858(3) 0.1285(9) 0.023(4) Uani 1 1 d .
H17A H 0.1496 2.0360 0.0999 0.027 Uiso 1 1 calc R
C18 C 0.1132(7) 1.684(5) 0.0937(10) 0.047(5) Uani 1 1 d U
H18A H 0.1230 1.4963 0.1125 0.056 Uiso 1 1 calc R
H18B H 0.0987 1.6843 0.0339 0.056 Uiso 1 1 calc R
C19 C 0.0740(6) 1.774(8) 0.1170(10) 0.053(5) Uani 1 1 d U
H19A H 0.0582 1.9409 0.0872 0.063 Uiso 1 1 calc R
H19B H 0.0485 1.6326 0.1007 0.063 Uiso 1 1 calc R
C20 C 0.1356(8) 2.012(5) 0.2400(12) 0.052(6) Uani 1 1 d .
H20A H 0.1475 2.0222 0.2992 0.063 Uiso 1 1 calc R
H20B H 0.1248 2.1935 0.2167 0.063 Uiso 1 1 calc R
C21 C 0.1777(8) 1.910(5) 0.2227(11) 0.050(5) Uani 1 1 d .
H21A H 0.1916 1.7414 0.2530 0.060 Uiso 1 1 calc R
H21B H 0.2041 2.0469 0.2421 0.060 Uiso 1 1 calc R
N1 N -0.0122(5) 1.206(3) 0.2320(8) 0.038(5) Uani 1 1 d .
N2 N 0.0356(6) 1.493(4) 0.3406(9) 0.043(4) Uani 1 1 d .
N3 N 0.0964(5) 1.771(6) 0.3307(8) 0.046(4) Uani 1 1 d .
N4 N 0.0397(5) 1.514(4) 0.2131(9) 0.042(4) Uani 1 1 d .
N5 N 0.0887(5) 1.766(7) 0.4492(7) 0.050(4) Uani 1 1 d .
N6 N 0.0949(5) 1.822(5) 0.2035(8) 0.045(5) Uani 1 1 d .
O1 O -0.1753(5) 1.526(3) 0.1018(8) 0.042(3) Uani 1 1 d .
O2 O -0.2067(4) 1.128(2) 0.0426(7) 0.031(3) Uani 1 1 d .
O3 O 0.1881(6) 1.474(3) 0.7123(9) 0.063(4) Uani 1 1 d .
H3 H 0.2092 1.4638 0.6964 0.095 Uiso 1 1 calc R
O4 O 0.1900(5) 1.868(3) 0.7734(7) 0.040(3) Uani 1 1 d .
O5 O 0.2400(4) 1.866(3) 0.1370(5) 0.031(4) Uani 1 1 d .
O6 O 0.1961(5) 1.495(3) 0.0903(9) 0.048(4) Uani 1 1 d .
O1W O 0.234(3) 1.71(4) 0.459(4) 0.51(10) Uani 1 1 d .
O2W O 0.222(5) 2.41(4) 0.426(7) 0.58(10) 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
O6 Cd1 O1 170.0(5) 1_545 3_535
O6 Cd1 O2 89.5(5) 1_545 2_545
O1 Cd1 O2 95.8(5) 3_535 2_545
O6 Cd1 O2 101.7(5) 1_545 3_545
O1 Cd1 O2 86.3(4) 3_535 3_545
O2 Cd1 O2 95.2(3) 2_545 3_545
O6 Cd1 O4 90.4(5) 1_545 4_536
O1 Cd1 O4 83.0(5) 3_535 4_536
O2 Cd1 O4 170.2(4) 2_545 4_536
O2 Cd1 O4 94.4(4) 3_545 4_536
O6 Cd1 O5 90.4(4) 1_545 1_535
O1 Cd1 O5 81.5(4) 3_535 1_535
O2 Cd1 O5 87.1(4) 2_545 1_535
O2 Cd1 O5 167.7(4) 3_545 1_535
O4 Cd1 O5 83.1(4) 4_536 1_535
O1 C1 O2 125.7(17) . .
O1 C1 C2 119.1(15) . .
O2 C1 C2 115(2) . .
C6 C2 C3 110.4(13) . .
C6 C2 C1 112.5(14) . .
C3 C2 C1 107.9(14) . .
C6 C2 H2A 108.6 . .
C3 C2 H2A 108.6 . .
C1 C2 H2A 108.6 . .
C4 C3 C2 111.8(15) . .
C4 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
N1 C4 C3 110.9(15) . .
N1 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.0 . .
N1 C5 C6 110.0(15) . .
N1 C5 H5A 109.7 . .
C6 C5 H5A 109.7 . .
N1 C5 H5B 109.7 . .
C6 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
C2 C6 C5 110.3(15) . .
C2 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
C2 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
N1 C7 N4 118.5(16) . .
N1 C7 N2 117.3(17) . .
N4 C7 N2 124.2(18) . .
N3 C8 N2 125.3(17) . .
N3 C8 N5 119.3(18) . .
N2 C8 N5 115.4(18) . .
N4 C9 N3 125.5(17) . .
N4 C9 N6 117.5(15) . .
N3 C9 N6 116.8(17) . .
O4 C10 O3 123.6(19) . .
O4 C10 C11 125(2) . .
O3 C10 C11 111(2) . .
C15 C11 C10 115(2) . .
C15 C11 C12 110.4(15) . .
C10 C11 C12 107.6(15) . .
C15 C11 H11A 107.7 . .
C10 C11 H11A 107.7 . .
C12 C11 H11A 107.7 . .
C11 C12 C13 111.9(16) . .
C11 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
C11 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
N5 C13 C12 109.5(18) . .
N5 C13 H13A 109.8 . .
C12 C13 H13A 109.8 . .
N5 C13 H13B 109.8 . .
C12 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
N5 C14 C15 110.6(14) . .
N5 C14 H14A 109.5 . .
C15 C14 H14A 109.5 . .
N5 C14 H14B 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C11 C15 C14 114.2(18) . .
C11 C15 H15A 108.7 . .
C14 C15 H15A 108.7 . .
C11 C15 H15B 108.7 . .
C14 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
O5 C16 O6 119.5(17) . .
O5 C16 C17 120.9(17) . .
O6 C16 C17 119.5(17) . .
C18 C17 C16 112.5(14) . .
C18 C17 C21 111.0(13) . .
C16 C17 C21 108.6(13) . .
C18 C17 H17A 108.2 . .
C16 C17 H17A 108.2 . .
C21 C17 H17A 108.2 . .
C17 C18 C19 114.1(17) . .
C17 C18 H18A 108.7 . .
C19 C18 H18A 108.7 . .
C17 C18 H18B 108.7 . .
C19 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
N6 C19 C18 111.5(14) . .
N6 C19 H19A 109.3 . .
C18 C19 H19A 109.3 . .
N6 C19 H19B 109.3 . .
C18 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
N6 C20 C21 108.5(18) . .
N6 C20 H20A 110.0 . .
C21 C20 H20A 110.0 . .
N6 C20 H20B 110.0 . .
C21 C20 H20B 110.0 . .
H20A C20 H20B 108.4 . .
C20 C21 C17 111.5(16) . .
C20 C21 H21A 109.3 . .
C17 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
C17 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
C7 N1 C5 122.7(15) . .
C7 N1 C4 121.3(16) . .
C5 N1 C4 113.4(14) . .
C7 N2 C8 114.2(15) . .
C8 N3 C9 115.4(17) . .
C9 N4 C7 114.3(15) . .
C8 N5 C14 122.4(19) . .
C8 N5 C13 119.4(16) . .
C14 N5 C13 117.2(18) . .
C9 N6 C20 120.9(14) . .
C9 N6 C19 121.5(18) . .
C20 N6 C19 117.5(17) . .
C1 O1 Cd1 131.9(11) . 3_465
C1 O2 Cd1 118.8(13) . 2_565
C1 O2 Cd1 123.9(11) . 3_455
Cd1 O2 Cd1 112.9(5) 2_565 3_455
C10 O3 H3 109.5 . .
C10 O4 Cd1 134.1(14) . 4_566
C16 O5 Cd1 133.4(10) . 1_575
C16 O6 Cd1 121.7(12) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.220(13) 1_545
Cd1 O1 2.238(13) 3_535
Cd1 O2 2.261(11) 2_545
Cd1 O2 2.308(12) 3_545
Cd1 O4 2.332(11) 4_536
Cd1 O5 2.405(11) 1_535
C1 O1 1.18(3) .
C1 O2 1.29(2) .
C1 C2 1.55(2) .
C2 C6 1.52(2) .
C2 C3 1.53(2) .
C2 H2A 0.9800 .
C3 C4 1.52(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N1 1.47(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N1 1.44(2) .
C5 C6 1.53(2) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N1 1.34(2) .
C7 N4 1.36(2) .
C7 N2 1.36(2) .
C8 N3 1.30(2) .
C8 N2 1.36(2) .
C8 N5 1.36(2) .
C9 N4 1.33(2) .
C9 N3 1.35(2) .
C9 N6 1.38(2) .
C10 O4 1.18(2) .
C10 O3 1.32(3) .
C10 C11 1.52(3) .
C11 C15 1.49(3) .
C11 C12 1.54(2) .
C11 H11A 0.9800 .
C12 C13 1.54(2) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N5 1.45(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N5 1.43(2) .
C14 C15 1.52(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O5 1.26(2) .
C16 O6 1.25(3) .
C16 C17 1.50(2) .
C17 C18 1.48(2) .
C17 C21 1.56(2) .
C17 H17A 0.9800 .
C18 C19 1.51(2) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N6 1.422(19) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N6 1.43(3) .
C20 C21 1.54(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
O1 Cd1 2.238(13) 3_465
O2 Cd1 2.261(11) 2_565
O2 Cd1 2.308(12) 3_455
O3 H3 0.8200 .
O4 Cd1 2.332(11) 4_566
O5 Cd1 2.405(11) 1_575
O6 Cd1 2.220(13) 1_565
