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#$Date: 2020-01-14 01:21:16 +0200 (Tue, 14 Jan 2020) $
#$Revision: 246778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003467.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_4003467
loop_
_publ_author_name
'Wang, Zheng'
'Zhu, Cheng-Yi'
'Wei, Zhang-Wen'
'Fan, Ya-Nan'
'Pan, Mei'
_publ_section_title
;
 Breathing-Ignited Long Persistent Luminescence in a Resilient
 Metal--Organic Framework
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04440
_journal_year                    2020
_chemical_formula_sum            'C29 H23 Cd N7 O4'
_chemical_formula_weight         645.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.450(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2840(7)
_cell_length_b                   17.0978(6)
_cell_length_c                   13.5939(7)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.7680
_cell_measurement_theta_min      4.2860
_cell_volume                     2692.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7936
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.990
_diffrn_reflns_theta_max         65.990
_diffrn_reflns_theta_min         3.816
_exptl_absorpt_coefficient_mu    6.916
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0871P)²+15.1514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             4652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b04440_si_002.cif
_cod_data_source_block           LIFM-WZ-1-150K-Cycle2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003467
_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   0.353
_shelx_estimated_absorpt_t_max   0.386
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.04256(5) 0.23867(3) 0.60066(4) 0.0350(2) Uani 1 1 d . .
O2 O 1.1436(6) 0.1216(3) 0.5923(5) 0.0527(16) Uani 1 1 d . .
N4 N -0.0652(5) 0.7904(4) 0.2223(4) 0.0349(14) Uani 1 1 d . .
N2 N 0.8720(5) 0.3163(3) 0.5413(4) 0.0320(13) Uani 1 1 d . .
N3 N 0.8719(6) 0.1604(3) 0.5385(5) 0.0370(14) Uani 1 1 d . .
N5 N -0.1543(6) 0.8330(4) 0.1579(5) 0.0420(15) Uani 1 1 d . .
N7 N -0.0706(5) 0.7761(3) 0.0590(4) 0.0331(13) Uani 1 1 d . .
N1 N 1.0795(6) 0.3725(4) 0.6511(5) 0.0387(15) Uani 1 1 d . .
N6 N -0.1573(6) 0.8243(4) 0.0625(5) 0.0387(14) Uani 1 1 d . .
O1 O 1.2582(6) 0.2184(4) 0.6606(5) 0.0676(19) Uani 1 1 d . .
C28 C -0.0150(6) 0.7562(4) 0.1588(5) 0.0293(15) Uani 1 1 d . .
C25 C 0.0851(6) 0.7052(4) 0.1959(5) 0.0320(15) Uani 1 1 d . .
C10 C 0.7705(7) 0.2828(4) 0.4904(5) 0.0329(16) Uani 1 1 d . .
C24 C 0.1943(7) 0.7348(4) 0.2533(6) 0.0354(16) Uani 1 1 d . .
H24 H 0.2033 0.7882 0.2663 0.042 Uiso 1 1 calc R U
C6 C 0.8799(7) 0.3947(4) 0.5492(5) 0.0337(16) Uani 1 1 d . .
C11 C 0.7689(7) 0.1948(4) 0.4952(5) 0.0365(17) Uani 1 1 d . .
C23 C 0.2878(7) 0.6864(5) 0.2904(6) 0.0417(18) Uani 1 1 d . .
H23 H 0.3590 0.7074 0.3292 0.050 Uiso 1 1 calc R U
C22 C 0.2778(7) 0.6057(5) 0.2706(6) 0.0411(18) Uani 1 1 d . .
C5 C 0.9951(7) 0.4247(4) 0.6145(6) 0.0376(17) Uani 1 1 d . .
C9 C 0.6724(7) 0.3270(5) 0.4416(6) 0.0396(17) Uani 1 1 d . .
H9 H 0.6031 0.3027 0.4049 0.048 Uiso 1 1 calc R U
C26 C 0.0769(7) 0.6240(4) 0.1762(6) 0.0382(17) Uani 1 1 d . .
H26 H 0.0063 0.6026 0.1366 0.046 Uiso 1 1 calc R U
C19 C 0.3803(7) 0.5546(5) 0.3126(6) 0.0406(18) Uani 1 1 d . .
C8 C 0.6794(7) 0.4086(5) 0.4484(6) 0.0390(17) Uani 1 1 d . .
C7 C 0.7860(7) 0.4411(4) 0.5039(6) 0.0377(17) Uani 1 1 d . .
H7 H 0.7935 0.4952 0.5103 0.045 Uiso 1 1 calc R U
C27 C 0.1706(7) 0.5765(5) 0.2141(6) 0.0397(18) Uani 1 1 d . .
H27 H 0.1621 0.5230 0.2015 0.048 Uiso 1 1 calc R U
C16 C 0.5765(7) 0.4581(5) 0.3993(6) 0.0436(19) Uani 1 1 d . .
C12 C 0.6665(8) 0.1521(5) 0.4578(7) 0.048(2) Uani 1 1 d . .
H12 H 0.5959 0.1766 0.4262 0.058 Uiso 1 1 calc R U
C15 C 0.8759(8) 0.0811(4) 0.5474(6) 0.046(2) Uani 1 1 d . .
H15 H 0.9470 0.0567 0.5772 0.055 Uiso 1 1 calc R U
C4 C 1.0123(8) 0.5042(5) 0.6399(7) 0.047(2) Uani 1 1 d . .
H4 H 0.9527 0.5400 0.6134 0.057 Uiso 1 1 calc R U
C1 C 1.1817(8) 0.3969(5) 0.7149(6) 0.046(2) Uani 1 1 d . .
H1 H 1.2398 0.3600 0.7412 0.055 Uiso 1 1 calc R U
C14 C 0.7777(9) 0.0361(5) 0.5134(6) 0.052(2) Uani 1 1 d . .
H14 H 0.7826 -0.0180 0.5206 0.062 Uiso 1 1 calc R U
C29 C 1.2278(12) 0.1468(6) 0.6281(8) 0.062(3) Uani 1 1 d . .
H29 H 1.2889 0.1122 0.6375 0.075 Uiso 1 1 calc R U
C2 C 1.2059(9) 0.4745(5) 0.7441(7) 0.054(2) Uani 1 1 d . .
H2 H 1.2782 0.4897 0.7887 0.064 Uiso 1 1 calc R U
C3 C 1.1179(9) 0.5284(5) 0.7039(7) 0.056(2) Uani 1 1 d . .
H3 H 1.1309 0.5810 0.7207 0.067 Uiso 1 1 calc R U
C18 C 0.4891(9) 0.5795(5) 0.3275(8) 0.062(3) Uani 1 1 d . .
H18 H 0.4996 0.6302 0.3075 0.074 Uiso 1 1 calc R U
C21 C 0.4638(8) 0.4277(5) 0.3826(7) 0.051(2) Uani 1 1 d . .
H21 H 0.4549 0.3760 0.3999 0.061 Uiso 1 1 calc R U
C17 C 0.5847(9) 0.5334(6) 0.3708(9) 0.062(3) Uani 1 1 d . .
H17 H 0.6574 0.5544 0.3808 0.074 Uiso 1 1 calc R U
C13 C 0.6747(9) 0.0708(5) 0.4699(7) 0.056(2) Uani 1 1 d . .
H13 H 0.6081 0.0404 0.4475 0.068 Uiso 1 1 calc R U
C20 C 0.3663(8) 0.4748(5) 0.3406(7) 0.050(2) Uani 1 1 d . .
H20 H 0.2930 0.4548 0.3309 0.060 Uiso 1 1 calc R U
O1W O 1.4081(8) 0.2737(7) 0.8462(10) 0.128(4) Uani 1 1 d . .
H1WA H 1.3931 0.2406 0.8865 0.192 Uiso 1 1 d R U
H1WB H 1.4151 0.2502 0.7935 0.192 Uiso 1 1 d R U
O2W O 1.3948(12) 0.2394(10) 1.0348(12) 0.191(8) Uani 1 1 d . .
H2WA H 1.4594 0.2403 1.0839 0.286 Uiso 1 1 d R U
H2WB H 1.3664 0.2852 1.0251 0.286 Uiso 1 1 d 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O2 Cd1 N4 89.2(2) . 3_666
O2 Cd1 N2 150.1(2) . .
N4 Cd1 N2 104.6(2) 3_666 .
O2 Cd1 N1 140.2(2) . .
N4 Cd1 N1 87.9(2) 3_666 .
N2 Cd1 N1 68.0(2) . .
O2 Cd1 N3 85.6(2) . .
N4 Cd1 N3 92.0(2) 3_666 .
N2 Cd1 N3 67.9(2) . .
N1 Cd1 N3 134.2(2) . .
O2 Cd1 N7 87.0(2) . 2_645
N4 Cd1 N7 165.4(2) 3_666 2_645
N2 Cd1 N7 85.4(2) . 2_645
N1 Cd1 N7 86.2(2) . 2_645
N3 Cd1 N7 101.7(2) . 2_645
O2 Cd1 O1 52.5(2) . .
N4 Cd1 O1 83.6(2) 3_666 .
N2 Cd1 O1 153.7(2) . .
N1 Cd1 O1 87.7(2) . .
N3 Cd1 O1 137.7(2) . .
N7 Cd1 O1 82.9(2) 2_645 .
O2 Cd1 C29 23.5(3) . .
N4 Cd1 C29 85.9(3) 3_666 .
N2 Cd1 C29 168.9(3) . .
N1 Cd1 C29 116.7(3) . .
N3 Cd1 C29 108.9(3) . .
N7 Cd1 C29 84.9(3) 2_645 .
O1 Cd1 C29 29.0(3) . .
C29 O2 Cd1 94.6(6) . .
C28 N4 N5 105.1(5) . .
C28 N4 Cd1 129.1(5) . 3_666
N5 N4 Cd1 124.0(4) . 3_666
C10 N2 C6 120.0(6) . .
C10 N2 Cd1 120.0(5) . .
C6 N2 Cd1 119.7(5) . .
C11 N3 C15 118.5(7) . .
C11 N3 Cd1 119.9(5) . .
C15 N3 Cd1 121.6(6) . .
N6 N5 N4 109.4(6) . .
C28 N7 N6 105.0(6) . .
C28 N7 Cd1 132.0(5) . 2_655
N6 N7 Cd1 123.0(4) . 2_655
C5 N1 C1 118.8(7) . .
C5 N1 Cd1 119.0(5) . .
C1 N1 Cd1 122.3(5) . .
N5 N6 N7 110.1(6) . .
C29 O1 Cd1 82.4(7) . .
N7 C28 N4 110.4(6) . .
N7 C28 C25 126.1(6) . .
N4 C28 C25 123.5(6) . .
C24 C25 C26 117.1(7) . .
C24 C25 C28 121.2(6) . .
C26 C25 C28 121.7(7) . .
N2 C10 C9 121.6(7) . .
N2 C10 C11 115.4(6) . .
C9 C10 C11 122.9(7) . .
C23 C24 C25 121.1(7) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
N2 C6 C7 121.0(7) . .
N2 C6 C5 114.9(6) . .
C7 C6 C5 124.1(7) . .
N3 C11 C12 122.3(7) . .
N3 C11 C10 115.7(7) . .
C12 C11 C10 122.0(7) . .
C24 C23 C22 121.0(8) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C27 C22 C23 118.0(7) . .
C27 C22 C19 122.1(7) . .
C23 C22 C19 119.9(8) . .
N1 C5 C4 121.5(8) . .
N1 C5 C6 117.3(6) . .
C4 C5 C6 121.1(7) . .
C10 C9 C8 119.1(8) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C27 C26 C25 121.1(7) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C18 C19 C20 117.2(8) . .
C18 C19 C22 122.8(8) . .
C20 C19 C22 120.0(8) . .
C7 C8 C9 117.4(7) . .
C7 C8 C16 121.6(7) . .
C9 C8 C16 121.0(8) . .
C6 C7 C8 120.9(7) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C26 C27 C22 121.6(7) . .
C26 C27 H27 119.2 . .
C22 C27 H27 119.2 . .
C17 C16 C21 117.4(8) . .
C17 C16 C8 122.4(8) . .
C21 C16 C8 120.2(8) . .
C11 C12 C13 117.2(9) . .
C11 C12 H12 121.4 . .
C13 C12 H12 121.4 . .
N3 C15 C14 121.7(8) . .
N3 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C3 C4 C5 119.0(8) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C1 C2 123.4(8) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C13 C14 C15 119.6(8) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
O2 C29 O1 130.5(11) . .
O2 C29 Cd1 61.9(6) . .
O1 C29 Cd1 68.6(5) . .
O2 C29 H29 114.8 . .
O1 C29 H29 114.8 . .
Cd1 C29 H29 176.4 . .
C3 C2 C1 117.2(9) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C4 C3 C2 120.1(8) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C19 C18 C17 123.0(9) . .
C19 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
C20 C21 C16 120.7(8) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
C16 C17 C18 122.2(10) . .
C16 C17 H17 118.9 . .
C18 C17 H17 118.9 . .
C14 C13 C12 120.6(9) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C21 C20 C19 119.5(9) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
H1WA O1W H1WB 109.4 . .
H2WA O2W H2WB 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.378(5) .
Cd1 N4 2.381(6) 3_666
Cd1 N2 2.383(6) .
Cd1 N1 2.389(6) .
Cd1 N3 2.392(7) .
Cd1 N7 2.396(6) 2_645
Cd1 O1 2.523(7) .
Cd1 C29 2.687(11) .
O2 C29 1.075(13) .
N4 C28 1.350(9) .
N4 N5 1.362(8) .
N4 Cd1 2.381(6) 3_666
N2 C10 1.337(10) .
N2 C6 1.345(9) .
N3 C11 1.339(10) .
N3 C15 1.361(10) .
N5 N6 1.293(9) .
N7 C28 1.344(9) .
N7 N6 1.359(9) .
N7 Cd1 2.396(6) 2_655
N1 C5 1.332(10) .
N1 C1 1.333(10) .
O1 C29 1.313(13) .
C28 C25 1.454(10) .
C25 C24 1.402(11) .
C25 C26 1.411(10) .
C10 C9 1.389(11) .
C10 C11 1.506(11) .
C24 C23 1.368(11) .
C24 H24 0.9300 .
C6 C7 1.366(10) .
C6 C5 1.489(11) .
C11 C12 1.396(12) .
C23 C22 1.403(11) .
C23 H23 0.9300 .
C22 C27 1.379(12) .
C22 C19 1.482(11) .
C5 C4 1.401(11) .
C9 C8 1.400(11) .
C9 H9 0.9300 .
C26 C27 1.363(11) .
C26 H26 0.9300 .
C19 C18 1.352(13) .
C19 C20 1.442(12) .
C8 C7 1.391(12) .
C8 C16 1.482(11) .
C7 H7 0.9300 .
C27 H27 0.9300 .
C16 C17 1.358(12) .
C16 C21 1.425(13) .
C12 C13 1.400(12) .
C12 H12 0.9300 .
C15 C14 1.375(13) .
C15 H15 0.9300 .
C4 C3 1.363(13) .
C4 H4 0.9300 .
C1 C2 1.388(12) .
C1 H1 0.9300 .
C14 C13 1.343(14) .
C14 H14 0.9300 .
C29 H29 0.9300 .
C2 C3 1.387(13) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C18 C17 1.374(13) .
C18 H18 0.9300 .
C21 C20 1.397(12) .
C21 H21 0.9300 .
C17 H17 0.9300 .
C13 H13 0.9300 .
C20 H20 0.9300 .
O1W H1WA 0.8500 .
O1W H1WB 0.8501 .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
