#------------------------------------------------------------------------------
#$Date: 2022-12-13 03:21:44 +0100 (Tue 13 de Dec de 2022) $
#$Revision: 279851 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/60/7246003.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_7246003
loop_
_publ_author_name
'Saeed, Aasim'
'Zhang, Xiao-Yu'
'Huang, Zi-Qing'
'Zhao, Xin-Yang'
'Xu, Lei'
'Zhao, Yue'
'Sun, Wei-Yin'
'Zhao, Jing'
_publ_section_title
;
 Metal--organic frameworks incorporating azobenzene-based ligands as a
 heterogeneous Lewis-acid catalyst for cyanosilylation of imines
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              35461
_journal_page_last               35468
_journal_paper_doi               10.1039/D2RA06858C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C13 H9 Cd N3 O5'
_chemical_formula_sum            'C13 H9 Cd N3 O5'
_chemical_formula_weight         399.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-10
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-09-03 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                100.780(4)
_cell_angle_beta                 99.296(3)
_cell_angle_gamma                109.467(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5893(8)
_cell_length_b                   9.8529(11)
_cell_length_c                   12.2846(13)
_cell_measurement_reflns_used    4945
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.93
_cell_volume                     825.58(16)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.1'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7402
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.270
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.8666.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+0.5324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3428
_reflns_number_total             3745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra06858c2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7246003
_shelx_shelxl_version_number     2018/3
_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_max   0.877
_shelx_estimated_absorpt_t_min   0.844
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.51235(3) 0.81263(2) 0.54539(2) 0.02414(7) Uani 1 1 d . . . . .
C1 C 0.2633(4) 0.6005(3) 0.6268(2) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.1421(4) 0.5028(3) 0.6885(2) 0.0216(5) Uani 1 1 d . . . . .
C3 C 0.1515(4) 0.5586(3) 0.8031(2) 0.0233(5) Uani 1 1 d . . . . .
H3 H 0.233421 0.658414 0.841836 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0198(4) 0.3577(3) 0.6328(2) 0.0208(5) Uani 1 1 d . . . . .
H4 H 0.010294 0.320060 0.554111 0.025 Uiso 1 1 calc R U . . .
C5 C -0.0898(4) 0.2660(3) 0.6912(2) 0.0215(5) Uani 1 1 d . . . . .
C6 C 0.0406(4) 0.4675(3) 0.8608(2) 0.0212(5) Uani 1 1 d . . . . .
C7 C -0.0766(4) 0.3206(3) 0.8060(2) 0.0233(5) Uani 1 1 d . . . . .
H7 H -0.147227 0.257919 0.846811 0.028 Uiso 1 1 calc R U . . .
C8 C -0.2287(4) 0.1124(3) 0.6281(2) 0.0256(5) Uani 1 1 d . . . . .
C9 C 0.4237(5) 0.5807(3) 0.3051(2) 0.0316(6) Uani 1 1 d . . . . .
H9 H 0.351463 0.516899 0.344662 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4234(5) 0.5196(3) 0.1946(2) 0.0317(6) Uani 1 1 d . . . . .
H10 H 0.354073 0.416546 0.158957 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5279(5) 0.6138(3) 0.1371(2) 0.0312(6) Uani 1 1 d . . . . .
C12 C 0.6302(6) 0.7607(4) 0.1926(3) 0.0434(8) Uani 1 1 d . . . . .
H12 H 0.705115 0.826310 0.155211 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6231(5) 0.8123(4) 0.3043(3) 0.0402(8) Uani 1 1 d . . . . .
H13 H 0.694729 0.914143 0.342920 0.048 Uiso 1 1 calc R U . . .
N1 N 0.5184(4) 0.7230(3) 0.3595(2) 0.0286(5) Uani 1 1 d . . . . .
N2 N 0.5401(4) 0.5670(3) 0.0215(2) 0.0379(6) Uani 1 1 d . . . . .
N3 N 0.0590(3) 0.5379(3) 0.97710(19) 0.0263(5) Uani 1 1 d . . . . .
O1 O 0.7548(4) 0.7294(3) 0.5925(2) 0.0538(7) Uani 1 1 d . . . . .
H1A H 0.725883 0.624393 0.541216 0.065 Uiso 1 1 d R U . . .
H1B H 0.768553 0.726143 0.661906 0.065 Uiso 1 1 d R U . . .
O2 O 0.2802(3) 0.5445(2) 0.53120(17) 0.0307(4) Uani 1 1 d . . . . .
O3 O 0.3461(3) 0.7372(2) 0.67508(19) 0.0402(5) Uani 1 1 d . . . . .
O4 O -0.2867(3) 0.0830(2) 0.52133(17) 0.0302(4) Uani 1 1 d . . . . .
O5 O -0.2881(3) 0.0198(2) 0.68383(19) 0.0371(5) Uani 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'
Cd Cd -0.8075 1.2024 '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'
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
N1 Cd1 O2 86.49(8) . . ?
N1 Cd1 O4 89.55(7) . 2_566 ?
O1 Cd1 N1 84.98(9) . . ?
O1 Cd1 O2 85.78(9) . . ?
O1 Cd1 O4 171.54(8) . 2_566 ?
O3 Cd1 N1 138.80(9) . . ?
O3 Cd1 O1 97.86(9) . . ?
O3 Cd1 O2 53.04(7) . . ?
O3 Cd1 O4 90.50(8) . 2_566 ?
O3 Cd1 O5 88.88(8) . 1_665 ?
O4 Cd1 O2 100.34(7) 2_566 . ?
O5 Cd1 N1 132.04(8) 1_665 . ?
O5 Cd1 O1 82.80(9) 1_665 . ?
O5 Cd1 O2 138.13(7) 1_665 . ?
O5 Cd1 O4 96.20(8) 1_665 2_566 ?
O2 C1 C2 119.8(2) . . ?
O2 C1 O3 122.3(2) . . ?
O3 C1 C2 117.9(2) . . ?
C3 C2 C1 119.8(2) . . ?
C4 C2 C1 120.8(2) . . ?
C4 C2 C3 119.4(2) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C6 119.9(2) . . ?
C6 C3 H3 120.1 . . ?
C2 C4 H4 119.7 . . ?
C2 C4 C5 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 119.8(2) . . ?
C7 C5 C4 119.9(2) . . ?
C7 C5 C8 120.2(2) . . ?
C3 C6 N3 114.8(2) . . ?
C7 C6 C3 120.7(2) . . ?
C7 C6 N3 124.5(2) . . ?
C5 C7 C6 119.5(2) . . ?
C5 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
O4 C8 C5 118.7(2) . . ?
O5 C8 C5 118.7(3) . . ?
O5 C8 O4 122.5(3) . . ?
C10 C9 H9 118.0 . . ?
N1 C9 H9 118.0 . . ?
N1 C9 C10 123.9(3) . . ?
C9 C10 H10 121.2 . . ?
C9 C10 C11 117.7(3) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 N2 124.2(3) . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 N2 116.5(3) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.0 . . ?
N1 C13 C12 122.1(3) . . ?
N1 C13 H13 119.0 . . ?
C9 N1 Cd1 121.02(18) . . ?
C9 N1 C13 118.0(2) . . ?
C13 N1 Cd1 121.0(2) . . ?
N2 N2 C11 114.3(3) 2_665 . ?
N3 N3 C6 114.0(3) 2_567 . ?
Cd1 O1 H1A 111.7 . . ?
Cd1 O1 H1B 108.9 . . ?
H1A O1 H1B 109.3 . . ?
C1 O2 Cd1 84.76(16) . . ?
C1 O3 Cd1 99.83(17) . . ?
C8 O4 Cd1 115.73(16) . 2_566 ?
C8 O5 Cd1 102.78(18) . 1_445 ?
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 N1 2.303(2) . ?
Cd1 O1 2.288(2) . ?
Cd1 O2 2.596(2) . ?
Cd1 O3 2.2692(19) . ?
Cd1 O4 2.387(2) 2_566 ?
Cd1 O5 2.272(2) 1_665 ?
C1 C2 1.502(3) . ?
C1 O2 1.246(3) . ?
C1 O3 1.256(4) . ?
C2 C3 1.393(3) . ?
C2 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C6 1.394(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(3) . ?
C5 C7 1.387(4) . ?
C5 C8 1.496(4) . ?
C6 C7 1.387(4) . ?
C6 N3 1.429(3) . ?
C7 H7 0.9500 . ?
C8 O4 1.259(3) . ?
C8 O5 1.250(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C9 N1 1.323(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 C12 1.368(5) . ?
C11 N2 1.436(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 N1 1.340(4) . ?
N2 N2 1.222(6) 2_665 ?
N3 N3 1.245(4) 2_567 ?
O1 H1A 1.0368 . ?
O1 H1B 0.8499 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C6 -179.3(2) . . . . ?
C1 C2 C4 C5 178.6(2) . . . . ?
C2 C1 O2 Cd1 -177.1(2) . . . . ?
C2 C1 O3 Cd1 176.71(19) . . . . ?
C2 C3 C6 C7 1.3(4) . . . . ?
C2 C3 C6 N3 -178.7(2) . . . . ?
C2 C4 C5 C7 0.1(4) . . . . ?
C2 C4 C5 C8 176.8(2) . . . . ?
C3 C2 C4 C5 -1.7(4) . . . . ?
C3 C6 C7 C5 -2.9(4) . . . . ?
C3 C6 N3 N3 171.0(3) . . . 2_567 ?
C4 C2 C3 C6 1.0(4) . . . . ?
C4 C5 C7 C6 2.2(4) . . . . ?
C4 C5 C8 O4 -20.6(4) . . . . ?
C4 C5 C8 O5 162.0(2) . . . . ?
C5 C8 O4 Cd1 -73.5(3) . . . 2_566 ?
C5 C8 O5 Cd1 -179.73(18) . . . 1_445 ?
C7 C5 C8 O4 156.1(2) . . . . ?
C7 C5 C8 O5 -21.3(4) . . . . ?
C7 C6 N3 N3 -9.0(4) . . . 2_567 ?
C8 C5 C7 C6 -174.5(2) . . . . ?
C9 C10 C11 C12 1.9(4) . . . . ?
C9 C10 C11 N2 -179.4(3) . . . . ?
C10 C9 N1 Cd1 -179.1(2) . . . . ?
C10 C9 N1 C13 -1.3(5) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C10 C11 N2 N2 -4.5(5) . . . 2_665 ?
C11 C12 C13 N1 -0.3(5) . . . . ?
C12 C11 N2 N2 174.2(4) . . . 2_665 ?
C12 C13 N1 Cd1 179.5(3) . . . . ?
C12 C13 N1 C9 1.7(5) . . . . ?
N1 C9 C10 C11 -0.5(4) . . . . ?
N2 C11 C12 C13 179.7(3) . . . . ?
N3 C6 C7 C5 177.1(2) . . . . ?
O2 C1 C2 C3 167.9(2) . . . . ?
O2 C1 C2 C4 -12.4(4) . . . . ?
O2 C1 O3 Cd1 -2.7(3) . . . . ?
O3 C1 C2 C3 -11.5(4) . . . . ?
O3 C1 C2 C4 168.2(3) . . . . ?
O3 C1 O2 Cd1 2.3(3) . . . . ?
O4 C8 O5 Cd1 3.0(3) . . . 1_445 ?
O5 C8 O4 Cd1 103.7(3) . . . 2_566 ?
