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#$Date: 2021-04-08 10:43:39 +0300 (Thu, 08 Apr 2021) $
#$Revision: 263971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561556.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_1561556
loop_
_publ_author_name
'Yan, Xingxiu'
'Qiu, Xiandeng'
'Yan, Zhishuo'
'Li, Hongjiang'
'Gong, Yun'
'Lin, Jianhua'
_publ_section_title
;
 Configurations, band structures and photocurrent responses of
 4-(4-oxopyridin-1(4H)-yl)phthalic acid and its metal-organic frameworks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              313
_journal_page_last               322
_journal_paper_doi               10.1016/j.jssc.2016.02.041
_journal_volume                  237
_journal_year                    2016
_chemical_formula_sum            'C13 H7 Cd N O5'
_chemical_formula_weight         369.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.9450(10)
_cell_angle_beta                 78.4620(10)
_cell_angle_gamma                82.405(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5226(5)
_cell_length_b                   8.7212(6)
_cell_length_c                   9.0959(7)
_cell_measurement_reflns_used    1666
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      2.384
_cell_volume                     572.77(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2874
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                1715
_reflns_number_total             1978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-237-313.cif
_cod_data_source_block           150523e
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561556
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.18826(5) 0.06781(4) 1.08296(4) 0.02323(14) Uani 1 1 d . . .
C9 C 0.3053(6) 0.9279(5) 0.4029(5) 0.0228(11) Uani 1 1 d . . .
O1 O 0.9541(4) 0.2726(4) 1.0658(4) 0.0283(8) Uani 1 1 d . . .
O2 O 1.0232(4) 0.1377(4) 0.8730(4) 0.0285(8) Uani 1 1 d . . .
O3 O 0.6235(4) 0.1236(4) 1.0222(4) 0.0258(8) Uani 1 1 d . . .
O4 O 0.3631(4) 0.2603(4) 0.9768(4) 0.0306(8) Uani 1 1 d . . .
O5 O 0.2005(5) 1.0232(4) 0.3246(4) 0.0318(8) Uani 1 1 d . . .
C1 C 0.9390(6) 0.2515(6) 0.9366(6) 0.0246(11) Uani 1 1 d . . .
C2 C 0.5320(7) 0.2416(5) 0.9600(5) 0.0228(11) Uani 1 1 d . . .
C3 C 0.8215(6) 0.3723(5) 0.8473(5) 0.0213(10) Uani 1 1 d . . .
C4 C 0.6359(6) 0.3677(5) 0.8580(5) 0.0196(10) Uani 1 1 d . . .
C5 C 0.5388(6) 0.4826(5) 0.7697(5) 0.0232(11) Uani 1 1 d . . .
H5 H 0.4143 0.4798 0.7765 0.028 Uiso 1 1 calc R . .
C6 C 0.6267(7) 0.6008(5) 0.6717(5) 0.0241(11) Uani 1 1 d . . .
C7 C 0.8119(7) 0.6075(6) 0.6617(6) 0.0286(12) Uani 1 1 d . . .
H7 H 0.8706 0.6874 0.5966 0.034 Uiso 1 1 calc R . .
C8 C 0.9084(7) 0.4938(5) 0.7496(6) 0.0266(11) Uani 1 1 d . . .
H8 H 1.0325 0.4981 0.7437 0.032 Uiso 1 1 calc R . .
C10 C 0.2360(7) 0.8641(6) 0.5551(6) 0.0286(12) Uani 1 1 d . . .
H10 H 0.1149 0.8902 0.5972 0.034 Uiso 1 1 calc R . .
C11 C 0.3452(6) 0.7653(6) 0.6395(5) 0.0262(11) Uani 1 1 d . . .
H11 H 0.2980 0.7281 0.7401 0.031 Uiso 1 1 calc R . .
N1 N 0.5215(5) 0.7187(4) 0.5820(4) 0.0230(9) Uani 1 1 d . . .
C12 C 0.5934(7) 0.7809(5) 0.4370(5) 0.0246(11) Uani 1 1 d . . .
H12 H 0.7147 0.7517 0.3977 0.030 Uiso 1 1 calc R . .
C13 C 0.4920(7) 0.8844(5) 0.3491(5) 0.0243(11) Uani 1 1 d . . .
H13 H 0.5460 0.9273 0.2521 0.029 Uiso 1 1 calc R . .
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
O5 Cd1 O4 107.08(13) 1_646 1_655
O5 Cd1 O3 106.34(12) 1_646 2_757
O4 Cd1 O3 95.88(12) 1_655 2_757
O5 Cd1 O1 103.19(12) 1_646 .
O4 Cd1 O1 82.28(12) 1_655 .
O3 Cd1 O1 149.55(12) 2_757 .
O5 Cd1 O2 152.31(13) 1_646 .
O4 Cd1 O2 88.52(12) 1_655 .
O3 Cd1 O2 94.28(11) 2_757 .
O1 Cd1 O2 55.36(11) . .
O5 Cd1 O2 89.11(12) 1_646 2_757
O4 Cd1 O2 163.79(12) 1_655 2_757
O3 Cd1 O2 80.00(11) 2_757 2_757
O1 Cd1 O2 93.32(11) . 2_757
O2 Cd1 O2 76.26(12) . 2_757
O5 C9 C13 124.2(4) . .
O5 C9 C10 119.8(4) . .
C13 C9 C10 115.9(4) . .
C1 O1 Cd1 92.5(3) . .
C1 O2 Cd1 88.2(3) . .
C1 O2 Cd1 107.5(3) . 2_757
Cd1 O2 Cd1 103.74(12) . 2_757
C2 O3 Cd1 129.9(3) . 2_757
C2 O4 Cd1 122.6(3) . 1_455
C9 O5 Cd1 132.5(3) . 1_464
O1 C1 O2 123.6(4) . .
O1 C1 C3 118.4(4) . .
O2 C1 C3 117.9(4) . .
O4 C2 O3 124.9(4) . .
O4 C2 C4 117.5(4) . .
O3 C2 C4 117.7(4) . .
C4 C3 C8 119.5(4) . .
C4 C3 C1 123.4(4) . .
C8 C3 C1 117.1(4) . .
C3 C4 C5 119.6(4) . .
C3 C4 C2 123.0(4) . .
C5 C4 C2 117.5(4) . .
C6 C5 C4 120.4(4) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 120.4(4) . .
C5 C6 N1 119.0(4) . .
C7 C6 N1 120.6(4) . .
C8 C7 C6 119.3(4) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C3 120.9(4) . .
C7 C8 H8 119.6 . .
C3 C8 H8 119.6 . .
C11 C10 C9 120.5(5) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 N1 122.2(4) . .
C10 C11 H11 118.9 . .
N1 C11 H11 118.9 . .
C11 N1 C12 118.7(4) . .
C11 N1 C6 120.0(4) . .
C12 N1 C6 121.3(4) . .
C13 C12 N1 121.6(5) . .
C13 C12 H12 119.2 . .
N1 C12 H12 119.2 . .
C12 C13 C9 121.0(4) . .
C12 C13 H13 119.5 . .
C9 C13 H13 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.182(3) 1_646
Cd1 O4 2.234(3) 1_655
Cd1 O3 2.258(3) 2_757
Cd1 O1 2.345(3) .
Cd1 O2 2.429(3) .
Cd1 O2 2.480(3) 2_757
C9 O5 1.290(5) .
C9 C13 1.417(7) .
C9 C10 1.420(6) .
O1 C1 1.250(6) .
O2 C1 1.268(6) .
O2 Cd1 2.480(3) 2_757
O3 C2 1.272(5) .
O3 Cd1 2.258(3) 2_757
O4 C2 1.241(6) .
O4 Cd1 2.234(3) 1_455
O5 Cd1 2.182(3) 1_464
C1 C3 1.514(6) .
C2 C4 1.504(6) .
C3 C4 1.386(6) .
C3 C8 1.400(6) .
C4 C5 1.394(6) .
C5 C6 1.385(6) .
C5 H5 0.9300 .
C6 C7 1.385(7) .
C6 N1 1.450(6) .
C7 C8 1.384(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C10 C11 1.357(6) .
C10 H10 0.9300 .
C11 N1 1.361(6) .
C11 H11 0.9300 .
N1 C12 1.366(6) .
C12 C13 1.359(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
