#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:29:26 +0300 (Wed, 05 May 2021) $
#$Revision: 264896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242522.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_7242522
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                97.09(2)
_cell_angle_beta                 96.377(19)
_cell_angle_gamma                100.882(16)
_cell_formula_units_Z            2
_cell_length_a                   9.353(6)
_cell_length_b                   10.076(6)
_cell_length_c                   12.911(8)
_cell_measurement_reflns_used    61910
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.547
_cell_measurement_theta_min      3.164
_cell_volume                     1174.4(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.986
_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  0.0497
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_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            61910
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         3.164
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+0.8429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4744
_reflns_number_total             5339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00230a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7242521--7242522.cif.'
_cod_database_code               7242522
_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   0.909
_shelx_estimated_absorpt_t_max   0.944
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 0.58656(2) 0.21197(2) 0.85739(2) 0.02922(6) Uani 1 1 d . . . . .
N1 N 0.3365(2) 0.1245(2) 0.81011(17) 0.0370(5) Uani 1 1 d . . . . .
N2 N 0.1589(2) 0.7073(2) 0.10387(17) 0.0361(5) Uani 1 1 d . . . . .
O1 O 0.5865(2) 0.35787(18) 0.73563(16) 0.0439(5) Uani 1 1 d . . . . .
O2 O 0.5418(3) 0.4759(2) 0.88146(16) 0.0546(6) Uani 1 1 d . . . . .
O3 O 0.5863(2) 0.97070(18) 0.87827(14) 0.0393(4) Uani 1 1 d . . . . .
O4 O 0.6484(2) 1.04760(18) 0.73163(15) 0.0444(5) Uani 1 1 d . . . . .
O5 O 0.5999(2) 0.71241(17) 0.80059(13) 0.0343(4) Uani 1 1 d . . . . .
O6 O 0.5661(2) 0.2577(2) 1.03072(14) 0.0470(5) Uani 1 1 d . . . . .
H1W H 0.5341 0.3262 1.0568 0.071 Uiso 1 1 d R U . . .
H2W H 0.5237 0.1977 1.0642 0.071 Uiso 1 1 d R U . . .
C1 C 0.2481(3) 0.0706(3) 0.8767(2) 0.0438(7) Uani 1 1 d . . . . .
H1 H 0.2889 0.0666 0.9451 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1001(3) 0.0213(3) 0.8472(2) 0.0484(7) Uani 1 1 d . . . . .
H2 H 0.0414 -0.0139 0.8950 0.058 Uiso 1 1 calc R U . . .
C3 C 0.0398(3) 0.0250(3) 0.7455(2) 0.0460(7) Uani 1 1 d . . . . .
H3 H -0.0606 -0.0063 0.7245 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1298(3) 0.0758(3) 0.67379(19) 0.0330(5) Uani 1 1 d . . . . .
C5 C 0.2764(3) 0.1259(3) 0.7117(2) 0.0360(6) Uani 1 1 d . . . . .
H5 H 0.3373 0.1629 0.6658 0.043 Uiso 1 1 calc R U . . .
C6 C 0.0788(3) 0.0747(3) 0.55879(19) 0.0337(6) Uani 1 1 d . . . . .
H6 H 0.1304 0.1578 0.5360 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0880(3) 0.0542(3) 0.52173(19) 0.0339(5) Uani 1 1 d . . . . .
H7 H -0.1418 0.0231 0.5782 0.041 Uiso 1 1 calc R U . . .
C8 C -0.1476(3) 0.1727(3) 0.48373(19) 0.0336(5) Uani 1 1 d . . . . .
C9 C -0.2771(3) 0.1993(3) 0.5166(2) 0.0404(6) Uani 1 1 d . . . . .
H9 H -0.3237 0.1459 0.5618 0.049 Uiso 1 1 calc R U . . .
C10 C -0.3375(3) 0.3040(3) 0.4828(2) 0.0460(7) Uani 1 1 d . . . . .
H10 H -0.4237 0.3209 0.5063 0.055 Uiso 1 1 calc R U . . .
C11 C -0.2713(3) 0.3846(3) 0.4144(2) 0.0442(7) Uani 1 1 d . . . . .
H11 H -0.3138 0.4543 0.3921 0.053 Uiso 1 1 calc R U . . .
C12 C -0.1412(3) 0.3613(3) 0.3790(2) 0.0375(6) Uani 1 1 d . . . . .
C13 C -0.0799(3) 0.2567(3) 0.4159(2) 0.0389(6) Uani 1 1 d . . . . .
H13 H 0.0085 0.2420 0.3950 0.047 Uiso 1 1 calc R U . . .
C14 C -0.0702(3) 0.4445(3) 0.3040(2) 0.0444(7) Uani 1 1 d . . . . .
H14 H 0.0299 0.4487 0.3034 0.053 Uiso 1 1 calc R U . . .
C15 C -0.1345(3) 0.5131(3) 0.2383(2) 0.0416(6) Uani 1 1 d . . . . .
H15 H -0.2337 0.5124 0.2406 0.050 Uiso 1 1 calc R U . . .
C16 C -0.0632(3) 0.5908(3) 0.1614(2) 0.0358(6) Uani 1 1 d . . . . .
C17 C -0.1427(3) 0.6068(3) 0.0676(2) 0.0436(7) Uani 1 1 d . . . . .
H17 H -0.2440 0.5752 0.0550 0.052 Uiso 1 1 calc R U . . .
C18 C -0.0702(3) 0.6701(3) -0.0068(2) 0.0468(7) Uani 1 1 d . . . . .
H18 H -0.1227 0.6814 -0.0695 0.056 Uiso 1 1 calc R U . . .
C19 C 0.0802(3) 0.7163(3) 0.0128(2) 0.0436(7) Uani 1 1 d . . . . .
H19 H 0.1283 0.7549 -0.0389 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0868(3) 0.6472(3) 0.1764(2) 0.0365(6) Uani 1 1 d . . . . .
H20 H 0.1408 0.6433 0.2406 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5771(3) 0.4674(3) 0.7916(2) 0.0356(6) Uani 1 1 d . . . . .
C22 C 0.6154(3) 0.5944(2) 0.7432(2) 0.0316(5) Uani 1 1 d . . . . .
C23 C 0.6645(3) 0.6218(3) 0.6520(2) 0.0411(6) Uani 1 1 d . . . . .
H23 H 0.6858 0.5592 0.5998 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6773(3) 0.7645(3) 0.6508(2) 0.0406(6) Uani 1 1 d . . . . .
H24 H 0.7075 0.8131 0.5976 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6371(3) 0.8152(2) 0.7417(2) 0.0330(5) Uani 1 1 d . . . . .
C26 C 0.6229(3) 0.9541(3) 0.7874(2) 0.0332(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
O6 Cd1 O1 127.38(8) . . ?
O6 Cd1 N1 93.34(8) . . ?
O1 Cd1 N1 91.67(8) . . ?
O6 Cd1 N2 89.71(8) . 2_666 ?
O1 Cd1 N2 87.52(8) . 2_666 ?
N1 Cd1 N2 176.68(8) . 2_666 ?
O6 Cd1 O4 142.26(7) . 1_545 ?
O1 Cd1 O4 89.68(8) . 1_545 ?
N1 Cd1 O4 92.31(8) . 1_545 ?
N2 Cd1 O4 84.47(8) 2_666 1_545 ?
O6 Cd1 O3 89.42(7) . 1_545 ?
O1 Cd1 O3 143.05(7) . 1_545 ?
N1 Cd1 O3 81.75(8) . 1_545 ?
N2 Cd1 O3 96.97(7) 2_666 1_545 ?
O4 Cd1 O3 54.61(7) 1_545 1_545 ?
O6 Cd1 C26 116.24(8) . 1_545 ?
O1 Cd1 C26 116.36(8) . 1_545 ?
N1 Cd1 C26 85.95(8) . 1_545 ?
N2 Cd1 C26 91.52(8) 2_666 1_545 ?
O4 Cd1 C26 27.30(7) 1_545 1_545 ?
O3 Cd1 C26 27.33(7) 1_545 1_545 ?
C5 N1 C1 117.9(2) . . ?
C5 N1 Cd1 118.64(17) . . ?
C1 N1 Cd1 123.49(18) . . ?
C19 N2 C20 117.7(2) . . ?
C19 N2 Cd1 123.52(18) . 2_666 ?
C20 N2 Cd1 118.75(17) . 2_666 ?
C21 O1 Cd1 101.56(17) . . ?
C26 O3 Cd1 87.95(15) . 1_565 ?
C26 O4 Cd1 92.88(16) . 1_565 ?
C22 O5 C25 106.93(19) . . ?
Cd1 O6 H1W 123.1 . . ?
Cd1 O6 H2W 122.2 . . ?
H1W O6 H2W 99.5 . . ?
N1 C1 C2 122.3(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C6 118.6(2) . . ?
C3 C4 C6 124.6(2) . . ?
N1 C5 C4 124.2(2) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C4 C6 C7 118.6(2) . . ?
C4 C6 C7 118.0(2) . 2_556 ?
C7 C6 C7 90.64(19) . 2_556 ?
C4 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C7 C6 H6 109.4 2_556 . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 C6 120.8(2) . 2_556 ?
C6 C7 C6 89.36(19) . 2_556 ?
C8 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
C6 C7 H7 108.8 2_556 . ?
C9 C8 C13 117.8(2) . . ?
C9 C8 C7 118.3(2) . . ?
C13 C8 C7 123.8(2) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 117.8(2) . . ?
C11 C12 C14 121.2(2) . . ?
C13 C12 C14 121.0(2) . . ?
C12 C13 C8 122.3(2) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
C15 C14 C12 126.8(3) . . ?
C15 C14 H14 116.6 . . ?
C12 C14 H14 116.6 . . ?
C14 C15 C16 125.9(3) . . ?
C14 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
C17 C16 C20 116.5(2) . . ?
C17 C16 C15 121.2(2) . . ?
C20 C16 C15 122.3(2) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N2 C19 C18 122.1(3) . . ?
N2 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
N2 C20 C16 124.2(2) . . ?
N2 C20 H20 117.9 . . ?
C16 C20 H20 117.9 . . ?
O2 C21 O1 125.2(2) . . ?
O2 C21 C22 119.3(2) . . ?
O1 C21 C22 115.5(2) . . ?
C23 C22 O5 109.5(2) . . ?
C23 C22 C21 134.3(2) . . ?
O5 C22 C21 116.2(2) . . ?
C22 C23 C24 107.1(2) . . ?
C22 C23 H23 126.4 . . ?
C24 C23 H23 126.4 . . ?
C25 C24 C23 106.4(2) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
C24 C25 O5 110.1(2) . . ?
C24 C25 C26 133.4(2) . . ?
O5 C25 C26 116.5(2) . . ?
O4 C26 O3 124.5(2) . . ?
O4 C26 C25 117.1(2) . . ?
O3 C26 C25 118.4(2) . . ?
O4 C26 Cd1 59.82(14) . 1_565 ?
O3 C26 Cd1 64.72(13) . 1_565 ?
C25 C26 Cd1 175.78(18) . 1_565 ?
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 O6 2.265(2) . ?
Cd1 O1 2.281(2) . ?
Cd1 N1 2.322(3) . ?
Cd1 N2 2.341(3) 2_666 ?
Cd1 O4 2.371(2) 1_545 ?
Cd1 O3 2.478(2) 1_545 ?
Cd1 C26 2.739(3) 1_545 ?
N1 C5 1.333(3) . ?
N1 C1 1.350(4) . ?
N2 C19 1.339(4) . ?
N2 C20 1.350(3) . ?
N2 Cd1 2.341(3) 2_666 ?
O1 C21 1.265(3) . ?
O2 C21 1.238(3) . ?
O3 C26 1.258(3) . ?
O3 Cd1 2.479(2) 1_565 ?
O4 C26 1.258(3) . ?
O4 Cd1 2.371(2) 1_565 ?
O5 C22 1.362(3) . ?
O5 C25 1.374(3) . ?
O6 H1W 0.8499 . ?
O6 H2W 0.8500 . ?
C1 C2 1.373(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 C6 1.506(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.547(4) . ?
C6 C7 1.583(4) 2_556 ?
C6 H6 0.9800 . ?
C7 C8 1.521(4) . ?
C7 C6 1.583(4) 2_556 ?
C7 H7 0.9800 . ?
C8 C9 1.388(4) . ?
C8 C13 1.409(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.400(4) . ?
C12 C14 1.487(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.323(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.478(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(4) . ?
C16 C20 1.393(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.493(3) . ?
C22 C23 1.352(4) . ?
C23 C24 1.422(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.343(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.486(4) . ?
C26 Cd1 2.739(3) 1_565 ?
