#------------------------------------------------------------------------------
#$Date: 2020-04-05 12:45:30 +0200 (dom 05 de abr de 2020) $
#$Revision: 250275 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/33/7703388.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_7703388
loop_
_publ_author_name
'Liu, Jian-Jun'
'Xia, Shu-Biao'
'Que, Qi-Tao'
'Suo, Hongbo'
'Liu, Jiaming'
'Shen, Xiang'
'Cheng, Fei-Xiang'
_publ_section_title
;
 Naphthalimide-containing coordination polymer with mechanoresponsive
 luminescence and excellent metal ion sensing properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3174
_journal_page_last               3180
_journal_paper_doi               10.1039/c9dt04928b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C26 H23 Cd N3 O8, C3 H7 N O'
_chemical_formula_sum            'C29 H30 Cd N4 O9'
_chemical_formula_weight         690.97
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-13 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                101.621(2)
_cell_angle_beta                 94.500(2)
_cell_angle_gamma                113.037(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8381(2)
_cell_length_b                   10.1859(2)
_cell_length_c                   17.7667(4)
_cell_measurement_reflns_used    19577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.25
_cell_volume                     1419.59(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18573
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.795
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+0.5550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5469
_reflns_number_total             5784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04928b2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments          'Adding full bibliography for 7703388.cif.'
_cod_original_cell_volume        1419.59(6)
_cod_database_code               7703388
_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.
;
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
Cd1 Cd 0.44789(2) 0.81253(2) 0.42332(2) 0.01207(5) Uani 1 1 d . .
O3 O 0.54418(16) 0.41131(13) 0.56916(7) 0.0184(3) Uani 1 1 d . .
O1 O 0.54166(16) 0.91232(14) 0.55298(7) 0.0194(3) Uani 1 1 d . .
O8 O 0.17712(16) 0.72667(14) 0.44642(8) 0.0217(3) Uani 1 1 d . .
O2 O 0.60337(16) 1.07354(13) 0.66673(7) 0.0179(3) Uani 1 1 d . .
O7 O 0.72719(17) 0.92954(15) 0.41285(8) 0.0252(3) Uani 1 1 d . .
O4 O 0.54849(19) 0.36574(14) 0.68555(7) 0.0245(3) Uani 1 1 d . .
O6 O 0.25627(18) 0.83904(16) 0.82627(8) 0.0274(3) Uani 1 1 d . .
O5 O 0.6870(2) 0.73284(18) 0.90931(8) 0.0311(3) Uani 1 1 d . .
N2 N -0.0041(2) 0.67390(18) 0.53142(10) 0.0226(3) Uani 1 1 d . .
N1 N 0.4647(2) 0.77518(16) 0.86578(8) 0.0179(3) Uani 1 1 d . .
N3 N 0.9091(2) 0.95542(19) 0.32792(11) 0.0263(4) Uani 1 1 d . .
C4 C 0.5294(2) 0.58865(18) 0.67585(10) 0.0150(3) Uani 1 1 d . .
N4 N 0.9988(2) 0.4915(2) 0.82487(11) 0.0321(4) Uani 1 1 d . .
C3 C 0.5460(2) 0.69213(18) 0.63274(10) 0.0137(3) Uani 1 1 d . .
H3 H 0.5577 0.6712 0.5795 0.016 Uiso 1 1 calc R U
C8 C 0.5407(2) 0.44531(18) 0.64119(10) 0.0153(4) Uani 1 1 d . .
C5 C 0.5019(2) 0.61574(19) 0.75261(10) 0.0169(4) Uani 1 1 d . .
H5 H 0.4858 0.5432 0.7811 0.020 Uiso 1 1 calc R U
C1 C 0.5654(2) 0.94465(18) 0.62607(10) 0.0134(3) Uani 1 1 d . .
C7 C 0.5237(2) 0.85604(19) 0.74626(10) 0.0157(4) Uani 1 1 d . .
H7 H 0.5266 0.9490 0.7710 0.019 Uiso 1 1 calc R U
O9 O 1.1850(2) 0.4190(2) 0.87784(13) 0.0572(5) Uani 1 1 d . .
C2 C 0.5451(2) 0.82692(18) 0.66865(10) 0.0134(3) Uani 1 1 d . .
C20 C 0.1471(2) 0.7203(2) 0.51289(11) 0.0195(4) Uani 1 1 d . .
H20 H 0.2394 0.7509 0.5536 0.023 Uiso 1 1 calc R U
C6 C 0.4983(2) 0.74935(19) 0.78720(10) 0.0168(4) Uani 1 1 d . .
C23 C 0.7623(2) 0.9375(2) 0.34717(12) 0.0230(4) Uani 1 1 d . .
H23 H 0.6777 0.9303 0.3080 0.028 Uiso 1 1 calc R U
C19 C 0.5894(3) 0.7153(2) 1.05579(11) 0.0263(4) Uani 1 1 d . .
H19 H 0.6768 0.6864 1.0445 0.032 Uiso 1 1 calc R U
C10 C 0.5114(2) 0.7552(2) 1.00055(11) 0.0211(4) Uani 1 1 d . .
C18 C 0.5398(3) 0.7170(2) 1.12960(12) 0.0302(5) Uani 1 1 d . .
H18 H 0.5931 0.6879 1.1675 0.036 Uiso 1 1 calc R U
C9 C 0.5646(2) 0.7526(2) 0.92390(11) 0.0205(4) Uani 1 1 d . .
C12 C 0.3339(2) 0.81860(19) 0.87895(11) 0.0196(4) Uani 1 1 d . .
C21 C -0.0286(3) 0.6670(2) 0.61100(13) 0.0302(5) Uani 1 1 d . .
H21A H 0.0803 0.7079 0.6452 0.045 Uiso 1 1 calc R U
H21B H -0.0911 0.5641 0.6121 0.045 Uiso 1 1 calc R U
H21C H -0.0914 0.7243 0.6292 0.045 Uiso 1 1 calc R U
C16 C 0.3327(3) 0.8019(2) 1.09126(11) 0.0258(4) Uani 1 1 d . .
C22 C -0.1535(3) 0.6263(3) 0.47282(13) 0.0337(5) Uani 1 1 d . .
H22A H -0.1890 0.7068 0.4761 0.050 Uiso 1 1 calc R U
H22B H -0.2433 0.5405 0.4824 0.050 Uiso 1 1 calc R U
H22C H -0.1283 0.5995 0.4207 0.050 Uiso 1 1 calc R U
C17 C 0.4159(3) 0.7603(2) 1.14683(11) 0.0303(5) Uani 1 1 d . .
H17 H 0.3852 0.7626 1.1970 0.036 Uiso 1 1 calc R U
C11 C 0.2955(2) 0.8343(2) 0.95904(11) 0.0212(4) Uani 1 1 d . .
C00Z C 0.3803(2) 0.79800(19) 1.01641(11) 0.0203(4) Uani 1 1 d . .
C24 C 0.9433(3) 0.9678(3) 0.25022(15) 0.0388(6) Uani 1 1 d . .
H24A H 0.9482 0.8770 0.2217 0.058 Uiso 1 1 calc R U
H24B H 1.0504 1.0516 0.2546 0.058 Uiso 1 1 calc R U
H24C H 0.8542 0.9831 0.2221 0.058 Uiso 1 1 calc R U
C15 C 0.2021(3) 0.8463(2) 1.10590(12) 0.0317(5) Uani 1 1 d . .
H15 H 0.1692 0.8508 1.1557 0.038 Uiso 1 1 calc R U
C13 C 0.1694(3) 0.8774(2) 0.97574(13) 0.0286(5) Uani 1 1 d . .
H13 H 0.1140 0.9035 0.9372 0.034 Uiso 1 1 calc R U
C28 C 1.0833(3) 0.4729(2) 0.88355(14) 0.0364(5) Uani 1 1 d . .
H28 H 1.0633 0.5039 0.9345 0.044 Uiso 1 1 calc R U
C14 C 0.1229(3) 0.8827(2) 1.04979(14) 0.0357(5) Uani 1 1 d . .
H14 H 0.0356 0.9119 1.0609 0.043 Uiso 1 1 calc R U
C27 C 0.8892(3) 0.5663(3) 0.83574(19) 0.0512(7) Uani 1 1 d . .
H27A H 0.8736 0.5828 0.8903 0.077 Uiso 1 1 calc R U
H27B H 0.7808 0.5054 0.8017 0.077 Uiso 1 1 calc R U
H27C H 0.9391 0.6614 0.8225 0.077 Uiso 1 1 calc R U
C25 C 1.0424(3) 0.9621(3) 0.38465(17) 0.0457(7) Uani 1 1 d . .
H25A H 0.9997 0.9430 0.4325 0.068 Uiso 1 1 calc R U
H25B H 1.1350 1.0602 0.3968 0.068 Uiso 1 1 calc R U
H25C H 1.0819 0.8875 0.3628 0.068 Uiso 1 1 calc R U
C26 C 1.0259(4) 0.4480(3) 0.74628(15) 0.0569(8) Uani 1 1 d . .
H26A H 1.0861 0.5362 0.7283 0.085 Uiso 1 1 calc R U
H26B H 0.9180 0.3884 0.7117 0.085 Uiso 1 1 calc R U
H26C H 1.0919 0.3899 0.7456 0.085 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 0.0033 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'
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
O1 Cd1 O2 127.12(4) . 2_676
O1 Cd1 O8 89.60(5) . .
O2 Cd1 O8 93.49(5) 2_676 .
O1 Cd1 O7 84.42(5) . .
O2 Cd1 O7 85.84(5) 2_676 .
O8 Cd1 O7 171.92(5) . .
O1 Cd1 O3 92.50(5) . 2_666
O2 Cd1 O3 140.21(4) 2_676 2_666
O8 Cd1 O3 89.95(5) . 2_666
O7 Cd1 O3 95.72(5) . 2_666
O1 Cd1 O4 143.56(5) . 2_666
O2 Cd1 O4 85.35(4) 2_676 2_666
O8 Cd1 O4 106.12(5) . 2_666
O7 Cd1 O4 81.86(5) . 2_666
O3 Cd1 O4 55.79(4) 2_666 2_666
O1 Cd1 C8 118.50(5) . 2_666
O2 Cd1 C8 112.91(5) 2_676 2_666
O8 Cd1 C8 99.67(5) . 2_666
O7 Cd1 C8 87.97(5) . 2_666
O3 Cd1 C8 27.99(5) 2_666 2_666
O4 Cd1 C8 27.82(5) 2_666 2_666
C8 O3 Cd1 91.66(10) . 2_666
C1 O1 Cd1 167.48(12) . .
C20 O8 Cd1 120.90(12) . .
C1 O2 Cd1 102.45(10) . 2_676
C23 O7 Cd1 118.34(12) . .
C8 O4 Cd1 89.79(10) . 2_666
C20 N2 C21 121.31(17) . .
C20 N2 C22 121.43(17) . .
C21 N2 C22 117.26(17) . .
C12 N1 C9 124.80(15) . .
C12 N1 C6 117.89(15) . .
C9 N1 C6 117.30(15) . .
C23 N3 C24 121.69(19) . .
C23 N3 C25 120.37(19) . .
C24 N3 C25 117.93(19) . .
C5 C4 C3 120.35(15) . .
C5 C4 C8 118.41(16) . .
C3 C4 C8 121.23(16) . .
C28 N4 C26 119.6(2) . .
C28 N4 C27 123.0(2) . .
C26 N4 C27 117.2(2) . .
C2 C3 C4 119.26(16) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
O4 C8 O3 122.69(16) . .
O4 C8 C4 118.48(16) . .
O3 C8 C4 118.82(15) . .
O4 C8 Cd1 62.39(9) . 2_666
O3 C8 Cd1 60.35(9) . 2_666
C4 C8 Cd1 178.27(13) . 2_666
C6 C5 C4 119.71(16) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
O1 C1 O2 122.61(16) . .
O1 C1 C2 119.96(15) . .
O2 C1 C2 117.42(15) . .
C6 C7 C2 119.92(16) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C3 C2 C7 120.29(16) . .
C3 C2 C1 122.11(15) . .
C7 C2 C1 117.60(15) . .
O8 C20 N2 124.84(18) . .
O8 C20 H20 117.6 . .
N2 C20 H20 117.6 . .
C7 C6 C5 120.33(16) . .
C7 C6 N1 120.10(15) . .
C5 C6 N1 119.55(16) . .
O7 C23 N3 124.50(19) . .
O7 C23 H23 117.7 . .
N3 C23 H23 117.7 . .
C10 C19 C18 120.0(2) . .
C10 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C10 C00Z 120.67(18) . .
C19 C10 C9 119.28(18) . .
C00Z C10 C9 120.06(17) . .
C17 C18 C19 120.4(2) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
O5 C9 N1 120.03(17) . .
O5 C9 C10 123.40(18) . .
N1 C9 C10 116.57(16) . .
O6 C12 N1 120.88(17) . .
O6 C12 C11 122.71(17) . .
N1 C12 C11 116.40(16) . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C16 C00Z 118.80(19) . .
C17 C16 C15 123.23(19) . .
C00Z C16 C15 118.0(2) . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C17 C16 120.98(19) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C13 C11 C00Z 120.31(18) . .
C13 C11 C12 119.15(19) . .
C00Z C11 C12 120.45(17) . .
C11 C00Z C10 121.04(17) . .
C11 C00Z C16 119.88(18) . .
C10 C00Z C16 119.07(19) . .
N3 C24 H24A 109.5 . .
N3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C14 C15 C16 121.22(19) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C11 C13 C14 120.0(2) . .
C11 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
O9 C28 N4 125.5(2) . .
O9 C28 H28 117.2 . .
N4 C28 H28 117.2 . .
C15 C14 C13 120.5(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
N4 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 H26A 109.5 . .
N4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2638(12) .
Cd1 O2 2.2708(12) 2_676
Cd1 O8 2.3068(13) .
Cd1 O7 2.3253(14) .
Cd1 O3 2.3383(12) 2_666
Cd1 O4 2.3832(12) 2_666
Cd1 C8 2.6894(17) 2_666
O3 C8 1.263(2) .
O3 Cd1 2.3383(12) 2_666
O1 C1 1.253(2) .
O8 C20 1.239(2) .
O2 C1 1.262(2) .
O2 Cd1 2.2709(12) 2_676
O7 C23 1.241(2) .
O4 C8 1.255(2) .
O4 Cd1 2.3832(12) 2_666
O6 C12 1.216(2) .
O5 C9 1.213(2) .
N2 C20 1.325(3) .
N2 C21 1.458(3) .
N2 C22 1.464(3) .
N1 C12 1.410(2) .
N1 C9 1.418(2) .
N1 C6 1.444(2) .
N3 C23 1.320(3) .
N3 C24 1.456(3) .
N3 C25 1.461(3) .
C4 C5 1.395(2) .
C4 C3 1.393(2) .
C4 C8 1.511(2) .
N4 C28 1.322(3) .
N4 C26 1.446(3) .
N4 C27 1.451(3) .
C3 C2 1.396(2) .
C3 H3 0.9500 .
C8 Cd1 2.6895(17) 2_666
C5 C6 1.390(2) .
C5 H5 0.9500 .
C1 C2 1.504(2) .
C7 C6 1.383(2) .
C7 C2 1.395(2) .
C7 H7 0.9500 .
O9 C28 1.224(3) .
C20 H20 0.9500 .
C23 H23 0.9500 .
C19 C10 1.371(3) .
C19 C18 1.414(3) .
C19 H19 0.9500 .
C10 C00Z 1.417(3) .
C10 C9 1.474(3) .
C18 C17 1.366(3) .
C18 H18 0.9500 .
C12 C11 1.480(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C16 C17 1.411(3) .
C16 C00Z 1.423(3) .
C16 C15 1.419(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C17 H17 0.9500 .
C11 C13 1.380(3) .
C11 C00Z 1.409(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C15 C14 1.366(3) .
C15 H15 0.9500 .
C13 C14 1.406(3) .
C13 H13 0.9500 .
C28 H28 0.9500 .
C14 H14 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
