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#$Date: 2023-03-04 20:33:21 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/21/7062149.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_7062149
loop_
_publ_author_name
'Jia, Yuejiao'
'Li, DeChao'
'Wu, Nan'
'Su, Shuai'
'Qie, Shaowen'
'Hu, Ming'
_publ_section_title
;
 Detection of salbutamol and enantioselective sensing of l/d-lysine based
 on a cadmium-based coordination polymer
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              674
_journal_page_last               680
_journal_paper_doi               10.1039/D2NJ05079J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C15 H14 Cd0.5 N3 O3'
_chemical_formula_weight         340.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-12 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.656(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.3568(10)
_cell_length_b                   11.1344(7)
_cell_length_c                   14.8894(6)
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.1590
_cell_measurement_theta_min      4.7810
_cell_volume                     2764.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5738
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.240
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_min         4.775
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²+2.4437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2073
_reflns_number_total             2480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05079j2.cif
_cod_data_source_block           9218
_cod_depositor_comments          'Adding full bibliography for 7062149.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C15 H14 Cd0.50 N3 O3'
_cod_database_code               7062149
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.471
_shelx_estimated_absorpt_t_max   0.521
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.33131(5) 0.2500 0.04489(18) Uani 1 2 d S TU P . .
N1 N 0.4025(2) 0.7312(4) 0.5550(3) 0.0459(9) Uani 1 1 d . U . . .
N2 N 0.2864(2) 0.8197(4) 0.4234(3) 0.0481(10) Uani 1 1 d . U . . .
H2 H 0.2454 0.8654 0.3939 0.058 Uiso 1 1 calc R U . . .
N3 N 0.4183(3) 0.8342(4) 0.7363(4) 0.0526(10) Uani 1 1 d . U . . .
O1 O 0.4719(2) 0.4775(4) 0.3282(3) 0.0605(10) Uani 1 1 d . U . . .
O2 O 0.3504(2) 0.4467(4) 0.1667(3) 0.0671(11) Uani 1 1 d . U . . .
O3 O 0.6154(5) 0.6371(8) 0.4813(7) 0.182(4) Uani 1 1 d . U . . .
H3 H 0.5761 0.5929 0.4452 0.272 Uiso 1 1 calc R U . . .
C1 C 0.3975(3) 0.4973(5) 0.2620(4) 0.0477(11) Uani 1 1 d . U . . .
C2 C 0.3641(3) 0.5856(5) 0.2996(4) 0.0452(11) Uani 1 1 d . U . . .
C3 C 0.2891(3) 0.6387(5) 0.2177(4) 0.0486(12) Uani 1 1 d . U . . .
H3A H 0.2604 0.6180 0.1407 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2568(3) 0.7203(5) 0.2476(4) 0.0512(12) Uani 1 1 d . U . . .
H4 H 0.2076 0.7568 0.1923 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3007(3) 0.7463(5) 0.3645(4) 0.0425(11) Uani 1 1 d . U . . .
C6 C 0.3740(3) 0.6915(4) 0.4463(4) 0.0450(11) Uani 1 1 d . U . . .
C7 C 0.4078(3) 0.6129(5) 0.4153(4) 0.0472(11) Uani 1 1 d . U . . .
H7 H 0.4581 0.5794 0.4703 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3487(3) 0.8073(5) 0.5365(4) 0.0471(11) Uani 1 1 d . U . . .
C9 C 0.3565(3) 0.8708(5) 0.6295(5) 0.0486(11) Uani 1 1 d . U . . .
C10 C 0.3048(4) 0.9603(5) 0.6084(5) 0.0653(15) Uani 1 1 d . U . . .
H10 H 0.2618 0.9816 0.5334 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3174(4) 1.0179(6) 0.6997(6) 0.0761(17) Uani 1 1 d . U . . .
H11 H 0.2825 1.0778 0.6876 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3821(4) 0.9862(6) 0.8093(6) 0.0750(17) Uani 1 1 d . U . . .
H12 H 0.3936 1.0272 0.8725 0.090 Uiso 1 1 calc R U . . .
C13 C 0.4300(4) 0.8915(6) 0.8238(5) 0.0664(15) Uani 1 1 d . U . . .
H13 H 0.4721 0.8671 0.8982 0.080 Uiso 1 1 calc R U . . .
C14 C 0.5605(8) 0.8350(13) 0.4107(13) 0.222(7) Uani 1 1 d . U . . .
H14A H 0.5444 0.8192 0.4571 0.333 Uiso 1 1 calc R U . . .
H14B H 0.5139 0.8502 0.3329 0.333 Uiso 1 1 calc R U . . .
H14C H 0.5951 0.9039 0.4404 0.333 Uiso 1 1 calc R U . . .
C15 C 0.6040(9) 0.7293(14) 0.4135(12) 0.195(6) Uani 1 1 d . U . . .
H15A H 0.5747 0.6995 0.3356 0.234 Uiso 1 1 calc R U . . .
H15B H 0.6561 0.7560 0.4390 0.234 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
_geom_angle_publ_flag
O1 Cd1 O1 89.3(2) . 2_655 ?
O1 Cd1 N1 121.30(13) . 6_565 ?
O1 Cd1 N1 84.00(13) 2_655 6_565 ?
O1 Cd1 N1 84.00(13) . 5_666 ?
O1 Cd1 N1 121.30(13) 2_655 5_666 ?
N1 Cd1 N1 146.1(2) 6_565 5_666 ?
O1 Cd1 N3 100.22(14) . 6_565 ?
O1 Cd1 N3 152.78(13) 2_655 6_565 ?
N1 Cd1 N3 69.22(14) 6_565 6_565 ?
N1 Cd1 N3 85.25(14) 5_666 6_565 ?
O1 Cd1 N3 152.78(13) . 5_666 ?
O1 Cd1 N3 100.22(14) 2_655 5_666 ?
N1 Cd1 N3 85.25(14) 6_565 5_666 ?
N1 Cd1 N3 69.22(14) 5_666 5_666 ?
N3 Cd1 N3 82.8(2) 6_565 5_666 ?
C8 N1 C6 105.7(4) . . ?
C8 N1 Cd1 115.4(3) . 5_666 ?
C6 N1 Cd1 137.2(3) . 5_666 ?
C8 N2 C5 107.4(4) . . ?
C13 N3 C9 117.3(5) . . ?
C13 N3 Cd1 126.2(4) . 5_666 ?
C9 N3 Cd1 116.5(3) . 5_666 ?
C1 O1 Cd1 109.2(3) . . ?
O2 C1 O1 122.5(5) . . ?
O2 C1 C2 118.8(5) . . ?
O1 C1 C2 118.7(4) . . ?
C7 C2 C3 120.4(5) . . ?
C7 C2 C1 119.7(4) . . ?
C3 C2 C1 119.9(4) . . ?
C4 C3 C2 122.0(5) . . ?
C3 C4 C5 117.3(5) . . ?
N2 C5 C6 106.4(4) . . ?
N2 C5 C4 132.7(5) . . ?
C6 C5 C4 121.0(5) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 N1 130.2(4) . . ?
C5 C6 N1 108.3(4) . . ?
C6 C7 C2 117.8(5) . . ?
N1 C8 N2 112.3(4) . . ?
N1 C8 C9 122.9(5) . . ?
N2 C8 C9 124.8(5) . . ?
N3 C9 C10 123.0(5) . . ?
N3 C9 C8 114.8(5) . . ?
C10 C9 C8 122.2(5) . . ?
C11 C10 C9 118.8(6) . . ?
C10 C11 C12 119.2(6) . . ?
C11 C12 C13 118.5(6) . . ?
N3 C13 C12 122.9(6) . . ?
O3 C15 C14 116.2(15) . . ?
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
Cd1 O1 2.288(4) . ?
Cd1 O1 2.288(4) 2_655 ?
Cd1 N1 2.387(4) 6_565 ?
Cd1 N1 2.387(4) 5_666 ?
Cd1 N3 2.457(4) 6_565 ?
Cd1 N3 2.457(4) 5_666 ?
N1 C8 1.311(6) . ?
N1 C6 1.399(6) . ?
N1 Cd1 2.387(4) 5_666 ?
N2 C8 1.351(6) . ?
N2 C5 1.366(6) . ?
N3 C13 1.328(7) . ?
N3 C9 1.346(7) . ?
N3 Cd1 2.457(4) 5_666 ?
O1 C1 1.260(6) . ?
O2 C1 1.249(6) . ?
O3 C15 1.351(14) . ?
C1 C2 1.514(7) . ?
C2 C7 1.387(6) . ?
C2 C3 1.400(7) . ?
C3 C4 1.374(7) . ?
C4 C5 1.397(7) . ?
C5 C6 1.387(6) . ?
C6 C7 1.383(7) . ?
C8 C9 1.468(7) . ?
C9 C10 1.372(7) . ?
C10 C11 1.368(8) . ?
C11 C12 1.371(9) . ?
C12 C13 1.388(9) . ?
C14 C15 1.483(15) . ?
