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#$Date: 2024-09-13 17:13:14 +0300 (Fri, 13 Sep 2024) $
#$Revision: 294738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350824.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_4350824
loop_
_publ_author_name
'Shi, Zheng-Hai'
'Zhang, Li'
'Yu, Hai-Yan'
_publ_section_title
;
 A new self-penetrating amine-decorated microporous metal--organic
 framework: Crystal structure, adsorption selectivity, and luminescence
 properties
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              77
_journal_page_last               80
_journal_paper_doi               10.1016/j.inoche.2015.02.017
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C12 H14 Cd N5 O3'
_chemical_formula_weight         388.68
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.189(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.417(17)
_cell_length_b                   9.831(5)
_cell_length_c                   10.995(5)
_cell_measurement_reflns_used    7373
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.455
_cell_measurement_theta_min      2.711
_cell_volume                     3780(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19176
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.7999
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.065
_refine_diff_density_min         -2.635
_refine_diff_density_rms         0.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0614
_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)+(0.1311P)²+23.8374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                3929
_reflns_number_total             4805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            inc05889-mmc1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4350824
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.210247(11) 0.66823(4) 0.36660(4) 0.02443(19) Uani 1 1 d . . .
O2 O 0.15334(14) 0.6973(6) 0.2034(5) 0.0442(12) Uani 1 1 d . . .
C32 C 0.0206(2) 0.5151(9) 0.0356(8) 0.0485(19) Uani 1 1 d . . .
C28 C 0.13757(19) 0.5943(8) 0.2350(7) 0.0423(16) Uani 1 1 d . . .
C29 C 0.0975(2) 0.5622(9) 0.1638(7) 0.0449(17) Uani 1 1 d . . .
C31 C 0.0415(2) 0.6119(10) -0.0051(8) 0.054(2) Uani 1 1 d . . .
H31 H 0.0299 0.6625 -0.0770 0.064 Uiso 1 1 calc R . .
C30 C 0.0789(2) 0.6360(10) 0.0570(8) 0.053(2) Uani 1 1 d . . .
H30 H 0.0921 0.7032 0.0272 0.063 Uiso 1 1 calc R . .
C34 C 0.0771(3) 0.4667(14) 0.2054(10) 0.085(4) Uani 1 1 d . . .
H34 H 0.0886 0.4169 0.2780 0.102 Uiso 1 1 calc R . .
O3 O 0.1782(2) 0.8139(6) 0.4790(7) 0.0588(17) Uani 1 1 d . . .
N1 N 0.23620(14) 0.5683(5) 0.5555(4) 0.0265(10) Uani 1 1 d . . .
C33 C 0.0394(2) 0.4429(14) 0.1407(10) 0.084(4) Uani 1 1 d . . .
H33 H 0.0263 0.3748 0.1697 0.101 Uiso 1 1 calc R . .
N5 N 0.1581(2) 0.8754(8) 0.6448(7) 0.0567(18) Uani 1 1 d . . .
C37 C 0.1748(3) 0.7923(11) 0.5835(10) 0.059(2) Uani 1 1 d . . .
H37 H 0.1848 0.7114 0.6231 0.070 Uiso 1 1 calc R . .
C35 C 0.22233(18) 0.4654(6) 0.6052(6) 0.0280(12) Uani 1 1 d . . .
O1 O 0.15402(15) 0.5229(7) 0.3235(6) 0.0627(18) Uani 1 1 d . . .
N3 N 0.23355(16) 0.4656(5) 0.7322(5) 0.0310(11) Uani 1 1 d . . .
N2 N 0.25814(16) 0.6412(5) 0.6570(5) 0.0298(11) Uani 1 1 d . . .
C36 C 0.25539(19) 0.5790(6) 0.7581(6) 0.0337(13) Uani 1 1 d . . .
H36 H 0.2672 0.6091 0.8398 0.040 Uiso 1 1 calc R . .
N4 N 0.2000(2) 0.3652(6) 0.5361(6) 0.0435(15) Uani 1 1 d . . .
H4A H 0.1942 0.3670 0.4547 0.052 Uiso 1 1 calc R . .
H4B H 0.1917 0.3004 0.5739 0.052 Uiso 1 1 calc R . .
C39 C 0.1412(5) 1.0020(13) 0.5914(15) 0.101(5) Uani 1 1 d . . .
H39A H 0.1558 1.0397 0.5389 0.152 Uiso 1 1 calc R . .
H39B H 0.1412 1.0646 0.6583 0.152 Uiso 1 1 calc R . .
H39C H 0.1154 0.9863 0.5412 0.152 Uiso 1 1 calc R . .
C38 C 0.1576(6) 0.851(2) 0.7775(15) 0.134(8) Uani 1 1 d . . .
H38A H 0.1610 0.7555 0.7962 0.201 Uiso 1 1 calc R . .
H38B H 0.1335 0.8799 0.7881 0.201 Uiso 1 1 calc R . .
H38C H 0.1779 0.9011 0.8340 0.201 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'
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
N2 Cd1 N1 111.87(18) 7_566 .
N2 Cd1 N3 96.3(2) 7_566 6_565
N1 Cd1 N3 101.93(19) . 6_565
N2 Cd1 O2 100.4(2) 7_566 .
N1 Cd1 O2 144.17(19) . .
N3 Cd1 O2 89.09(19) 6_565 .
N2 Cd1 O3 84.3(2) 7_566 .
N1 Cd1 O3 85.7(2) . .
N3 Cd1 O3 171.4(2) 6_565 .
O2 Cd1 O3 82.4(2) . .
N2 Cd1 O1 153.6(2) 7_566 .
N1 Cd1 O1 92.13(19) . .
N3 Cd1 O1 88.9(2) 6_565 .
O2 Cd1 O1 53.7(2) . .
O3 Cd1 O1 86.9(3) . .
C28 O2 Cd1 93.7(4) . .
C33 C32 C31 116.4(7) . .
C33 C32 C32 121.7(9) . 5_565
C31 C32 C32 121.8(9) . 5_565
O1 C28 O2 121.6(7) . .
O1 C28 C29 119.5(7) . .
O2 C28 C29 118.8(7) . .
C34 C29 C30 117.7(7) . .
C34 C29 C28 121.3(7) . .
C30 C29 C28 120.8(7) . .
C30 C31 C32 121.7(8) . .
C31 C30 C29 121.2(8) . .
C29 C34 C33 120.2(8) . .
C37 O3 Cd1 125.3(6) . .
C35 N1 N2 105.5(5) . .
C35 N1 Cd1 127.4(4) . .
N2 N1 Cd1 121.2(4) . .
C32 C33 C34 122.7(9) . .
C37 N5 C39 122.4(9) . .
C37 N5 C38 122.6(10) . .
C39 N5 C38 114.9(10) . .
O3 C37 N5 124.3(9) . .
N1 C35 N3 113.0(5) . .
N1 C35 N4 124.2(6) . .
N3 C35 N4 122.8(5) . .
C28 O1 Cd1 91.0(5) . .
C35 N3 C36 102.1(5) . .
C35 N3 Cd1 127.3(4) . 6_566
C36 N3 Cd1 129.4(4) . 6_566
C36 N2 N1 106.4(5) . .
C36 N2 Cd1 131.0(4) . 7_566
N1 N2 Cd1 122.6(4) . 7_566
N2 C36 N3 113.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.251(5) 7_566
Cd1 N1 2.254(5) .
Cd1 N3 2.309(5) 6_565
Cd1 O2 2.350(5) .
Cd1 O3 2.398(6) .
Cd1 O1 2.433(6) .
O2 C28 1.260(10) .
C32 C33 1.366(12) .
C32 C31 1.368(12) .
C32 C32 1.518(14) 5_565
C28 O1 1.214(10) .
C28 C29 1.485(9) .
C29 C34 1.353(12) .
C29 C30 1.386(11) .
C31 C30 1.363(10) .
C34 C33 1.378(11) .
O3 C37 1.207(11) .
N1 C35 1.315(8) .
N1 N2 1.378(7) .
N5 C37 1.313(11) .
N5 C39 1.439(14) .
N5 C38 1.484(15) .
C35 N3 1.342(8) .
C35 N4 1.365(8) .
N3 C36 1.352(8) .
N3 Cd1 2.309(5) 6_566
N2 C36 1.297(8) .
N2 Cd1 2.251(5) 7_566
