#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:11:11 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242926.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_7242926
loop_
_publ_author_name
'Zhang, Guoshuai'
'Fu, Chen'
'Zhang, Heyi'
'Zhang, Hong'
_publ_section_title
;
 A multifunctional colorimetric sensor originating from a cadmium
 naphthalene diimide-based metal--organic framework: photochromism,
 hydrochromism, and vapochromism
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4513
_journal_page_last               4521
_journal_paper_doi               10.1039/D1CE00352F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C26 H16 Cd Cl N6 O11'
_chemical_formula_sum            'C26 H16 Cd Cl N6 O11'
_chemical_formula_weight         736.30
_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-2018/3
_audit_update_record
;
2020-05-22 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                96.432(2)
_cell_angle_beta                 98.294(2)
_cell_angle_gamma                107.416(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6598(4)
_cell_length_b                   10.7886(6)
_cell_length_c                   19.2106(8)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      3.24
_cell_volume                     1285.50(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20575
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.767
_diffrn_reflns_theta_min         3.191
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0268
_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)+(0.0328P)²+1.3022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4394
_reflns_number_total             4859
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00352f2.cif
_cod_data_source_block           zgs01_a
_cod_depositor_comments          'Adding full bibliography for 7242926.cif.'
_cod_database_code               7242926
_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_min   0.812
_shelx_estimated_absorpt_t_max   0.895
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 0.40270(3) 0.11833(2) 1.05443(2) 0.02071(7) Uani 1 1 d . . . . .
Cl1 Cl -0.06668(10) 0.17059(6) 1.05231(3) 0.02365(14) Uani 1 1 d . . . . .
O1 O 1.0414(4) 0.4568(3) 0.74908(13) 0.0535(7) Uani 1 1 d . . . . .
O2 O 0.6292(4) 0.7225(2) 0.72948(12) 0.0435(6) Uani 1 1 d . . . . .
O3 O 1.4203(4) 0.6300(3) 0.43770(12) 0.0534(7) Uani 1 1 d . . . . .
O4 O 0.9812(5) 0.8778(2) 0.40957(12) 0.0560(7) Uani 1 1 d . . . . .
O5 O 0.5257(4) 0.3722(2) 0.72897(10) 0.0408(6) Uani 1 1 d . . . . .
O6 O 1.5070(4) 0.9903(2) 0.41426(11) 0.0473(6) Uani 1 1 d . . . . .
O7 O 0.5416(4) 0.3150(2) 1.13776(11) 0.0372(5) Uani 1 1 d . . . . .
H7A H 0.677914 0.336355 1.147603 0.056 Uiso 1 1 d R U . . .
H7B H 0.491289 0.303381 1.175783 0.056 Uiso 1 1 d R U . . .
O8 O 0.0783(3) 0.1026(2) 1.08169(12) 0.0376(5) Uani 1 1 d . . . . .
O9 O -0.0853(3) 0.2696(2) 1.10791(12) 0.0402(5) Uani 1 1 d . . . . .
O10 O 0.0042(4) 0.2307(2) 0.99252(12) 0.0429(6) Uani 1 1 d . . . . .
O11 O -0.2855(3) 0.07084(18) 1.02957(10) 0.0251(4) Uani 1 1 d . . . . .
N1 N 1.2141(5) 0.7619(3) 0.42890(13) 0.0407(7) Uani 1 1 d . . . . .
N2 N 0.8439(4) 0.5946(2) 0.73929(12) 0.0302(6) Uani 1 1 d . . . . .
N3 N 0.4571(4) 0.2510(2) 0.96835(11) 0.0234(5) Uani 1 1 d . . . . .
N4 N 1.4441(4) 1.0172(2) 0.15566(12) 0.0264(5) Uani 1 1 d . . . . .
N5 N 0.7636(4) 0.5538(2) 0.79876(12) 0.0331(6) Uani 1 1 d . . . . .
H5 H 0.808837 0.601992 0.840219 0.040 Uiso 1 1 calc R U . . .
N6 N 1.2756(6) 0.7890(3) 0.36459(13) 0.0494(8) Uani 1 1 d . U . . .
H6 H 1.225650 0.730675 0.326673 0.059 Uiso 1 1 calc R U . . .
C1 C 1.0695(5) 0.6990(3) 0.55352(13) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.9851(5) 0.7823(3) 0.51558(14) 0.0310(7) Uani 1 1 d . . . . .
C3 C 0.8360(5) 0.8315(3) 0.53941(16) 0.0358(7) Uani 1 1 d . . . . .
H3 H 0.780100 0.885353 0.513473 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7670(5) 0.8008(3) 0.60317(16) 0.0347(7) Uani 1 1 d . . . . .
H4 H 0.668676 0.836614 0.619875 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8438(5) 0.7186(3) 0.64080(14) 0.0273(6) Uani 1 1 d . . . . .
C6 C 0.9952(4) 0.6646(3) 0.61671(13) 0.0243(6) Uani 1 1 d . . . . .
C7 C 1.0729(4) 0.5764(3) 0.65259(13) 0.0261(6) Uani 1 1 d . . . . .
C8 C 1.2186(5) 0.5242(3) 0.62779(15) 0.0329(7) Uani 1 1 d . . . . .
H8 H 1.268123 0.466189 0.652222 0.039 Uiso 1 1 calc R U . . .
C9 C 1.2926(5) 0.5584(3) 0.56549(15) 0.0338(7) Uani 1 1 d . . . . .
H9 H 1.391310 0.523135 0.548659 0.041 Uiso 1 1 calc R U . . .
C10 C 1.2193(5) 0.6442(3) 0.52934(14) 0.0300(6) Uani 1 1 d . . . . .
C11 C 1.2974(5) 0.6759(3) 0.46272(15) 0.0363(7) Uani 1 1 d . . . . .
C12 C 0.7604(5) 0.6819(3) 0.70595(14) 0.0301(7) Uani 1 1 d . . . . .
C13 C 0.9904(5) 0.5362(3) 0.71695(14) 0.0320(7) Uani 1 1 d . . . . .
C14 C 0.5539(4) 0.3809(3) 0.85417(13) 0.0229(6) Uani 1 1 d . . . . .
C15 C 0.3833(5) 0.2647(3) 0.84479(14) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.298759 0.228873 0.799909 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3407(5) 0.2032(3) 0.90245(14) 0.0272(6) Uani 1 1 d . . . . .
H16 H 0.226632 0.125336 0.895495 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6153(5) 0.3658(3) 0.97758(15) 0.0309(6) Uani 1 1 d . . . . .
H17 H 0.692914 0.401369 1.023438 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6699(5) 0.4344(3) 0.92282(15) 0.0321(7) Uani 1 1 d . . . . .
H18 H 0.781023 0.513975 0.931598 0.038 Uiso 1 1 calc R U . . .
C19 C 1.4301(5) 0.9360(3) 0.28773(14) 0.0279(6) Uani 1 1 d . . . . .
C20 C 1.2580(5) 0.8839(3) 0.23183(16) 0.0366(7) Uani 1 1 d . . . . .
H20 H 1.134202 0.820791 0.237819 0.044 Uiso 1 1 calc R U . . .
C21 C 1.2715(5) 0.9262(3) 0.16709(16) 0.0350(7) Uani 1 1 d . . . . .
H21 H 1.155154 0.889734 0.129709 0.042 Uiso 1 1 calc R U . . .
C22 C 1.6131(5) 1.0627(3) 0.20880(15) 0.0302(6) Uani 1 1 d . . . . .
H22 H 1.737408 1.122464 0.200774 0.036 Uiso 1 1 calc R U . . .
C23 C 1.6125(5) 1.0252(3) 0.27531(15) 0.0331(7) Uani 1 1 d . . . . .
H23 H 1.733647 1.059653 0.311105 0.040 Uiso 1 1 calc R U . . .
C24 C 1.4158(5) 0.9091(3) 0.36247(15) 0.0317(7) Uani 1 1 d . . . . .
C25 C 0.6104(5) 0.4343(3) 0.78819(14) 0.0265(6) Uani 1 1 d . . . . .
C26 C 1.0539(6) 0.8135(3) 0.44742(15) 0.0393(8) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O8 Cd1 N3 107.96(8) . . ?
O8 Cd1 O11 95.82(7) . 2_557 ?
N3 Cd1 O11 92.18(7) . 2_557 ?
O8 Cd1 N4 83.50(8) . 1_446 ?
N3 Cd1 N4 164.42(8) . 1_446 ?
O11 Cd1 N4 97.21(8) 2_557 1_446 ?
O8 Cd1 O7 87.48(8) . . ?
N3 Cd1 O7 86.07(8) . . ?
O11 Cd1 O7 176.62(7) 2_557 . ?
N4 Cd1 O7 83.89(8) 1_446 . ?
O8 Cd1 O11 163.70(7) . 1_655 ?
N3 Cd1 O11 85.03(7) . 1_655 ?
O11 Cd1 O11 73.37(7) 2_557 1_655 ?
N4 Cd1 O11 85.79(7) 1_446 1_655 ?
O7 Cd1 O11 103.57(7) . 1_655 ?
O10 Cl1 O8 111.11(13) . . ?
O10 Cl1 O9 110.71(15) . . ?
O8 Cl1 O9 110.51(14) . . ?
O10 Cl1 O11 110.69(13) . . ?
O8 Cl1 O11 107.55(12) . . ?
O9 Cl1 O11 106.12(12) . . ?
Cd1 O7 H7A 109.5 . . ?
Cd1 O7 H7B 109.5 . . ?
H7A O7 H7B 109.3 . . ?
Cl1 O8 Cd1 125.78(13) . . ?
Cl1 O11 Cd1 129.82(10) . 2_557 ?
Cl1 O11 Cd1 121.67(10) . 1_455 ?
Cd1 O11 Cd1 106.63(7) 2_557 1_455 ?
C11 N1 N6 116.8(3) . . ?
C11 N1 C26 127.6(2) . . ?
N6 N1 C26 115.1(3) . . ?
N5 N2 C12 117.0(2) . . ?
N5 N2 C13 115.6(2) . . ?
C12 N2 C13 127.3(2) . . ?
C17 N3 C16 117.6(2) . . ?
C17 N3 Cd1 123.86(18) . . ?
C16 N3 Cd1 117.99(18) . . ?
C22 N4 C21 117.4(2) . . ?
C22 N4 Cd1 123.87(18) . 1_664 ?
C21 N4 Cd1 117.31(18) . 1_664 ?
C25 N5 N2 116.7(2) . . ?
C25 N5 H5 121.6 . . ?
N2 N5 H5 121.6 . . ?
C24 N6 N1 119.1(3) . . ?
C24 N6 H6 120.4 . . ?
N1 N6 H6 120.4 . . ?
C10 C1 C2 122.1(2) . . ?
C10 C1 C6 118.7(3) . . ?
C2 C1 C6 119.1(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C26 119.6(3) . . ?
C1 C2 C26 119.5(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 C12 119.6(3) . . ?
C6 C5 C12 119.8(3) . . ?
C7 C6 C5 122.3(2) . . ?
C7 C6 C1 118.8(3) . . ?
C5 C6 C1 118.8(3) . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 C13 119.4(3) . . ?
C6 C7 C13 119.2(3) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C1 121.2(2) . . ?
C9 C10 C11 118.6(3) . . ?
C1 C10 C11 120.2(3) . . ?
O3 C11 N1 120.9(3) . . ?
O3 C11 C10 123.9(3) . . ?
N1 C11 C10 115.2(3) . . ?
O2 C12 N2 120.9(3) . . ?
O2 C12 C5 123.9(3) . . ?
N2 C12 C5 115.2(3) . . ?
O1 C13 N2 120.4(3) . . ?
O1 C13 C7 123.5(3) . . ?
N2 C13 C7 116.1(3) . . ?
C15 C14 C18 118.3(2) . . ?
C15 C14 C25 117.1(2) . . ?
C18 C14 C25 124.4(3) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N3 C16 C15 122.7(3) . . ?
N3 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N3 C17 C18 123.7(3) . . ?
N3 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C14 118.1(3) . . ?
C17 C18 H18 120.9 . . ?
C14 C18 H18 120.9 . . ?
C23 C19 C20 118.1(2) . . ?
C23 C19 C24 119.5(3) . . ?
C20 C19 C24 122.1(3) . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N4 C21 C20 122.9(3) . . ?
N4 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
N4 C22 C23 123.2(3) . . ?
N4 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C19 C23 C22 119.0(3) . . ?
C19 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
O6 C24 N6 124.0(3) . . ?
O6 C24 C19 122.5(3) . . ?
N6 C24 C19 113.3(3) . . ?
O5 C25 N5 122.5(2) . . ?
O5 C25 C14 121.5(3) . . ?
N5 C25 C14 116.0(2) . . ?
O4 C26 N1 120.9(3) . . ?
O4 C26 C2 123.9(3) . . ?
N1 C26 C2 115.1(3) . . ?
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 O8 2.258(2) . ?
Cd1 N3 2.304(2) . ?
Cd1 O11 2.3072(18) 2_557 ?
Cd1 N4 2.356(2) 1_446 ?
Cd1 O7 2.357(2) . ?
Cd1 O11 2.3811(18) 1_655 ?
Cl1 O10 1.450(2) . ?
Cl1 O8 1.465(2) . ?
Cl1 O9 1.470(2) . ?
Cl1 O11 1.4984(19) . ?
O1 C13 1.210(4) . ?
O2 C12 1.207(4) . ?
O3 C11 1.204(4) . ?
O4 C26 1.207(4) . ?
O5 C25 1.216(3) . ?
O6 C24 1.200(4) . ?
O7 H7A 0.8532 . ?
O7 H7B 0.8531 . ?
N1 C11 1.389(4) . ?
N1 N6 1.391(3) . ?
N1 C26 1.413(5) . ?
N2 N5 1.390(3) . ?
N2 C12 1.398(4) . ?
N2 C13 1.401(4) . ?
N3 C17 1.338(4) . ?
N3 C16 1.342(4) . ?
N4 C22 1.332(4) . ?
N4 C21 1.333(4) . ?
N5 C25 1.355(4) . ?
N5 H5 0.8600 . ?
N6 C24 1.360(4) . ?
N6 H6 0.8600 . ?
C1 C10 1.409(4) . ?
C1 C2 1.409(4) . ?
C1 C6 1.421(3) . ?
C2 C3 1.367(5) . ?
C2 C26 1.489(4) . ?
C3 C4 1.408(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(4) . ?
C5 C12 1.487(4) . ?
C6 C7 1.410(4) . ?
C7 C8 1.374(4) . ?
C7 C13 1.481(4) . ?
C8 C9 1.404(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.486(4) . ?
C14 C15 1.390(4) . ?
C14 C18 1.392(4) . ?
C14 C25 1.501(3) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C23 1.376(4) . ?
C19 C20 1.381(4) . ?
C19 C24 1.507(4) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5 Cl1 0.86 2.92 3.733(2) 157.5 2_667 yes
N5 H5 O9 0.86 1.98 2.668(3) 135.7 2_667 yes
N6 H6 O1 0.86 2.41 3.206(4) 154.0 2_766 yes
N6 H6 O5 0.86 2.54 3.061(4) 119.8 2_766 yes
C21 H21 O10 0.93 2.47 3.315(4) 151.2 2_666 yes
