#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:21:07 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347202.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_4347202
loop_
_publ_author_name
'Haldar, Ritesh'
'Inukai, Munehiro'
'Horike, Satoshi'
'Uemura, Kazuhiro'
'Kitagawa, Susumu'
'Maji, Tapas Kumar'
_publ_section_title
;
 (113)Cd Nuclear Magnetic Resonance as a Probe of Structural Dynamics in a
 Flexible Porous Framework Showing Selective O2/N2 and CO2/N2 Adsorption.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4166
_journal_page_last               4172
_journal_paper_doi               10.1021/acs.inorgchem.5b02873
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C16 H18 Cd N O6'
_chemical_formula_weight         432.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.36(3)
_cell_angle_beta                 92.73(3)
_cell_angle_gamma                117.33(5)
_cell_formula_units_Z            2
_cell_length_a                   9.75(2)
_cell_length_b                   9.88(2)
_cell_length_c                   9.88(1)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     844(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9682
_diffrn_measured_fraction_theta_max 0.9682
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9279
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.68
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3735
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00006|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0311
_reflns_number_gt                3195
_reflns_number_total             1249
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic5b02873_si_002.cif
_cod_data_source_block           '_Compound1'
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C16 H18 Cd N O6 '
_cod_database_code               4347202
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_calc_flag
Cd(1) Cd -0.55663(3) -0.72525(3) -0.02187(2) 0.01998(6) Uani 1.00 d
O(1) O -0.7090(2) -0.9741(2) 0.0401(2) 0.0296(6) Uani 1.00 d
O(2) O -0.5824(3) -0.7785(3) -0.2486(2) 0.0345(7) Uani 1.00 d
O(3) O -0.4356(2) -0.8634(2) -0.1421(2) 0.0252(6) Uani 1.00 d
O(4) O -0.3603(2) -0.4761(3) -0.0791(2) 0.0273(6) Uani 1.00 d
O(5) O -0.2102(3) -0.2770(3) 0.0519(2) 0.0324(7) Uani 1.00 d
O(6) O -0.0374(3) -0.9569(3) -0.1834(3) 0.0584(9) Uani 1.00 d
N(1) N -0.4079(3) -0.6765(3) 0.1754(2) 0.0213(7) Uani 1.00 d
C(1) C -0.5051(4) -0.8507(3) -0.2477(3) 0.0226(8) Uani 1.00 d
C(2) C -0.4984(4) -0.9253(3) -0.3790(3) 0.0218(8) Uani 1.00 d
C(3) C -0.5979(4) -0.9353(4) -0.4882(3) 0.0295(9) Uani 1.00 d
C(4) C -0.4011(4) -0.9908(4) -0.3918(3) 0.0287(9) Uani 1.00 d
C(5) C -0.2347(3) -0.3972(4) -0.0119(3) 0.0223(8) Uani 1.00 d
C(6) C -0.1110(3) -0.4483(3) -0.0069(3) 0.0189(7) Uani 1.00 d
C(7) C -0.1197(3) -0.5585(3) -0.0989(3) 0.0213(8) Uani 1.00 d
C(8) C -0.0100(3) -0.6108(3) -0.0925(3) 0.0224(8) Uani 1.00 d
C(9) C -0.3941(4) -0.5716(4) 0.2691(3) 0.0295(9) Uani 1.00 d
C(10) C -0.2908(4) -0.5325(4) 0.3818(3) 0.0344(10) Uani 1.00 d
C(11) C -0.1983(4) -0.6031(4) 0.4005(3) 0.0282(9) Uani 1.00 d
C(12) C -0.2132(4) -0.7117(4) 0.3048(3) 0.0293(9) Uani 1.00 d
C(13) C -0.3179(4) -0.7453(4) 0.1942(3) 0.0265(8) Uani 1.00 d
C(14) C -0.0807(4) -0.5600(4) 0.5196(3) 0.0361(10) Uani 1.00 d
C(15) C 0.0040(6) -1.0559(7) -0.2419(6) 0.098(2) Uani 1.00 d
C(16) C -0.1197(6) -1.1750(7) -0.3276(5) 0.087(2) Uani 1.00 d
H(1) H -0.6652 -1.0311 0.0757 0.0912 Uiso 1.00 calc
H(2) H -0.7876 -0.9773 0.0689 0.0912 Uiso 1.00 calc
H(3) H -0.6723 -0.8877 -0.4822 0.0912 Uiso 1.00 calc
H(4) H -0.3377 -0.9873 -0.3128 0.0912 Uiso 1.00 calc
H(5) H -0.2069 -0.6000 -0.1703 0.0912 Uiso 1.00 calc
H(6) H -0.0031 -0.6736 -0.1604 0.0912 Uiso 1.00 calc
H(7) H -0.4571 -0.5219 0.2579 0.0354 Uiso 1.00 calc
H(8) H -0.2980 -0.4573 0.4433 0.0912 Uiso 1.00 calc
H(9) H -0.1552 -0.7665 0.3067 0.0912 Uiso 1.00 calc
H(10) H -0.3263 -0.8202 0.1292 0.0319 Uiso 1.00 calc
H(11) H -0.0654 -0.6585 0.5427 0.0912 Uiso 1.00 calc
H(12) H -0.1060 -0.5086 0.5925 0.0912 Uiso 1.00 calc
H(13) H 0.0395 -0.8877 -0.1249 0.0912 Uiso 1.00 calc
H(14) H 0.0351 -1.1038 -0.1718 0.1144 Uiso 1.00 calc
H(15) H 0.0883 -1.0012 -0.2964 0.1144 Uiso 1.00 calc
H(16) H -0.2071 -1.2334 -0.2740 0.0991 Uiso 1.00 calc
H(17) H -0.1529 -1.1315 -0.3988 0.0991 Uiso 1.00 calc
H(18) H -0.0856 -1.2429 -0.3641 0.0991 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.807 1.202
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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
_geom_angle_publ_flag
O(1) Cd(1) O(2) 95.77(8) . . yes
O(1) Cd(1) O(3) 78.6(1) . . yes
O(1) Cd(1) O(4) 169.91(7) . . yes
O(1) Cd(1) O(5) 83.2(1) . 2_445 yes
O(1) Cd(1) N(1) 90.60(10) . . yes
O(2) Cd(1) O(3) 54.55(8) . . yes
O(2) Cd(1) O(4) 85.13(8) . . yes
O(2) Cd(1) O(5) 85.25(8) . 2_445 yes
O(2) Cd(1) N(1) 147.7(1) . . yes
O(3) Cd(1) O(4) 93.9(1) . . yes
O(3) Cd(1) O(5) 133.08(9) . 2_445 yes
O(3) Cd(1) N(1) 96.3(1) . . yes
O(4) Cd(1) O(5) 106.9(1) . 2_445 yes
O(4) Cd(1) N(1) 83.4(1) . . yes
O(5) Cd(1) N(1) 127.0(1) 2_445 . yes
Cd(1) O(2) C(1) 96.8(2) . . yes
Cd(1) O(3) C(1) 86.1(2) . . yes
Cd(1) O(4) C(5) 125.9(2) . . yes
Cd(1) O(5) C(5) 102.2(2) 2_445 . yes
Cd(1) N(1) C(9) 123.4(2) . . yes
Cd(1) N(1) C(13) 118.9(2) . . yes
C(9) N(1) C(13) 117.4(2) . . yes
O(2) C(1) O(3) 122.4(3) . . yes
O(2) C(1) C(2) 117.8(3) . . yes
O(3) C(1) C(2) 119.8(3) . . yes
C(1) C(2) C(3) 119.2(3) . . yes
C(1) C(2) C(4) 121.8(3) . . yes
C(3) C(2) C(4) 118.9(3) . . yes
C(2) C(3) C(4) 120.4(3) . 2_434 yes
C(2) C(4) C(3) 120.7(3) . 2_434 yes
O(4) C(5) O(5) 121.6(3) . . yes
O(4) C(5) C(6) 119.3(3) . . yes
O(5) C(5) C(6) 119.0(3) . . yes
C(5) C(6) C(7) 119.8(3) . . yes
C(5) C(6) C(8) 120.6(3) . 2_545 yes
C(7) C(6) C(8) 119.5(3) . 2_545 yes
C(6) C(7) C(8) 120.5(3) . . yes
C(6) C(8) C(7) 119.9(3) 2_545 . yes
N(1) C(9) C(10) 122.5(3) . . yes
C(9) C(10) C(11) 119.9(3) . . yes
C(10) C(11) C(12) 117.6(3) . . yes
C(10) C(11) C(14) 121.5(3) . . yes
C(12) C(11) C(14) 120.9(3) . . yes
C(11) C(12) C(13) 119.8(3) . . yes
N(1) C(13) C(12) 122.8(3) . . yes
C(11) C(14) C(14) 111.2(3) . 2_546 yes
O(6) C(15) C(16) 113.9(4) . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd(1) O(1) 2.320(2) . yes
Cd(1) O(2) 2.275(2) . yes
Cd(1) O(3) 2.502(3) . yes
Cd(1) O(4) 2.417(3) . yes
Cd(1) O(5) 2.289(6) 2_445 yes
Cd(1) N(1) 2.284(3) . yes
O(2) C(1) 1.253(4) . yes
O(3) C(1) 1.256(3) . yes
O(4) C(5) 1.260(4) . yes
O(5) C(5) 1.258(4) . yes
O(6) C(15) 1.354(5) . yes
N(1) C(9) 1.341(4) . yes
N(1) C(13) 1.341(4) . yes
C(1) C(2) 1.508(4) . yes
C(2) C(3) 1.388(4) . yes
C(2) C(4) 1.382(4) . yes
C(3) C(4) 1.385(4) 2_434 yes
C(5) C(6) 1.505(5) . yes
C(6) C(7) 1.384(4) . yes
C(6) C(8) 1.395(4) 2_545 yes
C(7) C(8) 1.385(4) . yes
C(9) C(10) 1.390(4) . yes
C(10) C(11) 1.378(5) . yes
C(11) C(12) 1.378(4) . yes
C(11) C(14) 1.516(4) . yes
C(12) C(13) 1.388(4) . yes
C(14) C(14) 1.544(7) 2_546 yes
C(15) C(16) 1.465(6) . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
Cd(1) O(3) 2.502(3)
