#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:29:26 +0300 (Wed, 05 May 2021) $
#$Revision: 264896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242521.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_7242521
loop_
_publ_author_name
'Yang, Fan'
'Li, Ni Ya'
'Ge, Ye'
'Liu, Dong'
_publ_section_title
;
 Single-crystal to single-crystal transformation of a coordination chain
 to a two-dimensional coordination network through a photocycloaddition
 reaction
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2783
_journal_page_last               2787
_journal_paper_doi               10.1039/D1CE00230A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C26 H20 Cd N2 O6'
_chemical_formula_sum            'C26 H20 Cd N2 O6'
_chemical_formula_weight         568.85
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                101.561(8)
_cell_angle_beta                 90.354(10)
_cell_angle_gamma                98.996(8)
_cell_formula_units_Z            2
_cell_length_a                   9.330(2)
_cell_length_b                   10.120(3)
_cell_length_c                   12.688(3)
_cell_measurement_reflns_used    63141
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.552
_cell_measurement_theta_min      2.702
_cell_volume                     1158.4(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63141
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.702
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0202
_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)+(0.0264P)²+0.5025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5011
_reflns_number_total             5314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00230a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242521--7242522.cif.'
_cod_database_code               7242521
_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   0.891
_shelx_estimated_absorpt_t_max   0.934
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 0.39467(2) 0.29342(2) 0.15314(2) 0.03255(5) Uani 1 1 d . . . . .
N1 N 0.63848(16) 0.37245(15) 0.20167(12) 0.0382(3) Uani 1 1 d . . . . .
N2 N 0.85302(16) -0.20911(15) 0.88881(12) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.38444(15) 0.15265(12) 0.27076(12) 0.0461(3) Uani 1 1 d . . . . .
O2 O 0.44626(19) 0.02336(15) 0.11972(12) 0.0599(4) Uani 1 1 d . . . . .
O3 O 0.31512(14) -0.52651(12) 0.26875(11) 0.0419(3) Uani 1 1 d . . . . .
O4 O 0.38900(15) -0.46727(13) 0.11600(10) 0.0439(3) Uani 1 1 d . . . . .
O5 O 0.36638(12) -0.20377(11) 0.19753(9) 0.0334(2) Uani 1 1 d . . . . .
O6 O 0.44513(16) 0.24138(14) -0.02475(11) 0.0490(3) Uani 1 1 d . . . . .
H1W H 0.4793 0.1674 -0.0430 0.074 Uiso 1 1 d R U . . .
H2W H 0.4927 0.3019 -0.0544 0.074 Uiso 1 1 d R U . . .
C1 C 0.7152(2) 0.4653(2) 0.15463(18) 0.0509(5) Uani 1 1 d . . . . .
H1 H 0.6703 0.4972 0.1013 0.061 Uiso 1 1 calc R U . . .
C2 C 0.8592(2) 0.5154(3) 0.1827(2) 0.0627(6) Uani 1 1 d . . . . .
H2 H 0.9098 0.5816 0.1495 0.075 Uiso 1 1 calc R U . . .
C3 C 0.9277(2) 0.4672(2) 0.25980(18) 0.0498(5) Uani 1 1 d . . . . .
H3 H 1.0251 0.5001 0.2788 0.060 Uiso 1 1 calc R U . . .
C4 C 0.85062(18) 0.36884(17) 0.30939(13) 0.0347(3) Uani 1 1 d . . . . .
C5 C 0.70566(18) 0.32621(17) 0.27756(14) 0.0361(3) Uani 1 1 d . . . . .
H5 H 0.6517 0.2618 0.3107 0.043 Uiso 1 1 calc R U . . .
C6 C 0.91742(18) 0.30874(17) 0.39007(13) 0.0355(3) Uani 1 1 d . . . . .
H6 H 0.8581 0.2469 0.4225 0.043 Uiso 1 1 calc R U . . .
C7 C 1.05666(19) 0.33775(19) 0.41895(14) 0.0399(4) Uani 1 1 d . . . . .
H7 H 1.1115 0.4002 0.3845 0.048 Uiso 1 1 calc R U . . .
C8 C 1.13789(18) 0.28660(19) 0.49693(13) 0.0372(3) Uani 1 1 d . . . . .
C9 C 1.2841(2) 0.3405(2) 0.51340(17) 0.0541(5) Uani 1 1 d . . . . .
H9 H 1.3264 0.4027 0.4732 0.065 Uiso 1 1 calc R U . . .
C10 C 1.3672(2) 0.3025(3) 0.5889(2) 0.0725(8) Uani 1 1 d . . . . .
H10 H 1.4650 0.3401 0.5997 0.087 Uiso 1 1 calc R U . . .
C11 C 1.3073(2) 0.2096(3) 0.64843(19) 0.0607(6) Uani 1 1 d . . . . .
H11 H 1.3650 0.1852 0.6991 0.073 Uiso 1 1 calc R U . . .
C12 C 1.16074(18) 0.15158(19) 0.63359(14) 0.0376(4) Uani 1 1 d . . . . .
C13 C 1.07851(18) 0.19084(18) 0.55702(14) 0.0364(3) Uani 1 1 d . . . . .
H13 H 0.9811 0.1523 0.5453 0.044 Uiso 1 1 calc R U . . .
C14 C 1.09075(18) 0.05622(19) 0.69871(14) 0.0397(4) Uani 1 1 d . . . . .
H14 H 0.9948 0.0176 0.6792 0.048 Uiso 1 1 calc R U . . .
C15 C 1.14804(19) 0.01891(19) 0.78166(15) 0.0400(4) Uani 1 1 d . . . . .
H15 H 1.2449 0.0546 0.8004 0.048 Uiso 1 1 calc R U . . .
C16 C 1.07353(18) -0.07330(17) 0.84711(13) 0.0350(3) Uani 1 1 d . . . . .
C17 C 1.1465(2) -0.1085(2) 0.93111(15) 0.0431(4) Uani 1 1 d . . . . .
H17 H 1.2448 -0.0754 0.9459 0.052 Uiso 1 1 calc R U . . .
C18 C 1.0711(2) -0.1931(2) 0.99207(17) 0.0521(5) Uani 1 1 d . . . . .
H18 H 1.1184 -0.2177 1.0482 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9261(2) -0.2407(2) 0.96939(16) 0.0484(4) Uani 1 1 d . . . . .
H19 H 0.8764 -0.2969 1.0114 0.058 Uiso 1 1 calc R U . . .
C20 C 0.92667(18) -0.12850(17) 0.82957(13) 0.0352(3) Uani 1 1 d . . . . .
H20 H 0.8768 -0.1077 0.7729 0.042 Uiso 1 1 calc R U . . .
C21 C 0.40108(18) 0.04034(17) 0.21250(16) 0.0389(4) Uani 1 1 d . . . . .
C22 C 0.35707(17) -0.08048(16) 0.26140(14) 0.0339(3) Uani 1 1 d . . . . .
C23 C 0.3078(2) -0.09662(18) 0.35835(16) 0.0458(4) Uani 1 1 d . . . . .
H23 H 0.2912 -0.0282 0.4156 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2863(2) -0.23991(18) 0.35525(16) 0.0453(4) Uani 1 1 d . . . . .
H24 H 0.2527 -0.2836 0.4103 0.054 Uiso 1 1 calc R U . . .
C25 C 0.32386(17) -0.29951(16) 0.25736(14) 0.0320(3) Uani 1 1 d . . . . .
C26 C 0.34266(17) -0.44137(16) 0.20893(14) 0.0330(3) 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
O1 Cd1 O6 126.50(5) . . ?
O1 Cd1 O3 96.50(5) . 1_565 ?
O6 Cd1 O3 136.63(5) . 1_565 ?
O1 Cd1 N1 90.03(5) . . ?
O6 Cd1 N1 91.67(5) . . ?
O3 Cd1 N1 93.83(5) 1_565 . ?
O1 Cd1 N2 87.42(5) . 2_656 ?
O6 Cd1 N2 90.40(5) . 2_656 ?
O3 Cd1 N2 85.77(5) 1_565 2_656 ?
N1 Cd1 N2 177.36(5) . 2_656 ?
O1 Cd1 O4 149.49(5) . 1_565 ?
O6 Cd1 O4 83.85(5) . 1_565 ?
O3 Cd1 O4 53.83(4) 1_565 1_565 ?
N1 Cd1 O4 85.63(5) . 1_565 ?
N2 Cd1 O4 96.22(5) 2_656 1_565 ?
O1 Cd1 C26 123.04(5) . 1_565 ?
O6 Cd1 C26 110.46(5) . 1_565 ?
O3 Cd1 C26 26.98(5) 1_565 1_565 ?
N1 Cd1 C26 88.82(5) . 1_565 ?
N2 Cd1 C26 91.98(5) 2_656 1_565 ?
O4 Cd1 C26 26.88(5) 1_565 1_565 ?
C1 N1 C5 118.20(16) . . ?
C1 N1 Cd1 120.56(12) . . ?
C5 N1 Cd1 121.24(11) . . ?
C20 N2 C19 117.61(16) . . ?
C20 N2 Cd1 119.53(11) . 2_656 ?
C19 N2 Cd1 122.85(12) . 2_656 ?
C21 O1 Cd1 103.17(12) . . ?
C26 O3 Cd1 96.11(11) . 1_545 ?
C26 O4 Cd1 84.99(10) . 1_545 ?
C25 O5 C22 106.48(13) . . ?
Cd1 O6 H1W 114.1 . . ?
Cd1 O6 H2W 120.1 . . ?
H1W O6 H2W 109.0 . . ?
N1 C1 C2 121.90(18) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.70(18) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.63(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 116.70(16) . . ?
C5 C4 C6 120.38(15) . . ?
C3 C4 C6 122.91(16) . . ?
N1 C5 C4 123.85(16) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C4 123.65(16) . . ?
C7 C6 H6 118.2 . . ?
C4 C6 H6 118.2 . . ?
C6 C7 C8 129.82(16) . . ?
C6 C7 H7 115.1 . . ?
C8 C7 H7 115.1 . . ?
C9 C8 C13 118.28(16) . . ?
C9 C8 C7 116.63(16) . . ?
C13 C8 C7 125.07(15) . . ?
C10 C9 C8 120.43(18) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.80(19) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.67(19) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 117.79(17) . . ?
C13 C12 C14 119.69(15) . . ?
C11 C12 C14 122.47(16) . . ?
C12 C13 C8 122.01(15) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C15 C14 C12 127.80(16) . . ?
C15 C14 H14 116.1 . . ?
C12 C14 H14 116.1 . . ?
C14 C15 C16 126.38(16) . . ?
C14 C15 H15 116.8 . . ?
C16 C15 H15 116.8 . . ?
C17 C16 C20 116.72(16) . . ?
C17 C16 C15 121.29(16) . . ?
C20 C16 C15 121.99(15) . . ?
C18 C17 C16 119.24(17) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 119.64(17) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N2 C19 C18 122.50(18) . . ?
N2 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
N2 C20 C16 124.29(15) . . ?
N2 C20 H20 117.9 . . ?
C16 C20 H20 117.9 . . ?
O2 C21 O1 126.09(16) . . ?
O2 C21 C22 119.11(17) . . ?
O1 C21 C22 114.78(17) . . ?
C23 C22 O5 110.52(14) . . ?
C23 C22 C21 133.69(16) . . ?
O5 C22 C21 115.79(15) . . ?
C22 C23 C24 106.00(16) . . ?
C22 C23 H23 127.0 . . ?
C24 C23 H23 127.0 . . ?
C25 C24 C23 106.60(15) . . ?
C25 C24 H24 126.7 . . ?
C23 C24 H24 126.7 . . ?
C24 C25 O5 110.39(14) . . ?
C24 C25 C26 133.03(15) . . ?
O5 C25 C26 116.17(14) . . ?
O4 C26 O3 124.94(15) . . ?
O4 C26 C25 119.49(14) . . ?
O3 C26 C25 115.50(15) . . ?
O4 C26 Cd1 68.13(9) . 1_545 ?
O3 C26 Cd1 56.91(9) . 1_545 ?
C25 C26 Cd1 170.30(12) . 1_545 ?
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 2.2532(13) . ?
Cd1 O6 2.2820(14) . ?
Cd1 O3 2.3214(13) 1_565 ?
Cd1 N1 2.3258(15) . ?
Cd1 N2 2.3534(16) 2_656 ?
Cd1 O4 2.5666(14) 1_565 ?
Cd1 C26 2.7549(17) 1_565 ?
N1 C1 1.331(2) . ?
N1 C5 1.343(2) . ?
N2 C20 1.334(2) . ?
N2 C19 1.342(2) . ?
N2 Cd1 2.3533(16) 2_656 ?
O1 C21 1.258(2) . ?
O2 C21 1.241(2) . ?
O3 C26 1.257(2) . ?
O3 Cd1 2.3213(13) 1_545 ?
O4 C26 1.250(2) . ?
O4 Cd1 2.5665(14) 1_545 ?
O5 C25 1.3603(18) . ?
O5 C22 1.360(2) . ?
O6 H1W 0.8500 . ?
O6 H2W 0.8501 . ?
C1 C2 1.378(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(2) . ?
C4 C6 1.472(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.319(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.463(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(3) . ?
C8 C13 1.400(2) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(2) . ?
C12 C14 1.473(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.323(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.469(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(2) . ?
C16 C20 1.395(2) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.483(2) . ?
C22 C23 1.347(3) . ?
C23 C24 1.425(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.482(2) . ?
C26 Cd1 2.7550(17) 1_545 ?
