#------------------------------------------------------------------------------
#$Date: 2021-04-08 10:43:39 +0300 (Thu, 08 Apr 2021) $
#$Revision: 263971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561554.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_1561554
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            'C25 H21 N3 O7 Zn'
_chemical_formula_weight         540.82
_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                72.9880(10)
_cell_angle_beta                 72.4900(10)
_cell_angle_gamma                89.381(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7180(7)
_cell_length_b                   10.3129(9)
_cell_length_c                   14.0421(12)
_cell_measurement_reflns_used    1871
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.977
_cell_measurement_theta_min      2.199
_cell_volume                     1147.18(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5788
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0517
_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)+(0.0727P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                2819
_reflns_number_total             3962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-237-313.cif
_cod_data_source_block           150514f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561554
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
Zn1 Zn 0.53212(6) 0.73044(5) 0.50833(4) 0.02506(19) Uani 1 1 d . . .
N1 N -0.2206(5) 0.4128(4) 0.7928(3) 0.0311(9) Uani 1 1 d . . .
N2 N 0.3942(5) 0.6406(4) 0.6711(3) 0.0325(9) Uani 1 1 d . . .
N3 N 0.6819(4) 0.8442(3) 0.3525(3) 0.0288(9) Uani 1 1 d . . .
O1 O 0.3447(4) 0.8621(3) 0.4860(2) 0.0294(7) Uani 1 1 d . . .
O2 O 0.1977(4) 0.8744(3) 0.3787(2) 0.0415(9) Uani 1 1 d . . .
O3 O 0.4079(4) 0.6096(3) 0.4485(2) 0.0313(7) Uani 1 1 d . . .
O4 O 0.2849(4) 0.4010(3) 0.4979(2) 0.0314(7) Uani 1 1 d . . .
O5 O -0.5510(7) 0.1444(4) 1.0384(3) 0.0924(18) Uani 1 1 d . . .
O6 O 0.6322(4) 0.8669(3) 0.5630(2) 0.0367(8) Uani 1 1 d . . .
H6A H 0.6386 0.9526 0.5351 0.044 Uiso 1 1 d R . .
H6B H 0.6346 0.8520 0.6254 0.044 Uiso 1 1 d R . .
O7 O 0.3553(6) 0.1241(4) 0.2460(3) 0.0635(12) Uani 1 1 d G . .
H7A H 0.3947 0.1348 0.1808 0.095 Uiso 1 1 d G . .
H7B H 0.3175 0.0419 0.2779 0.095 Uiso 1 1 d G . .
C1 C 0.2273(5) 0.8199(4) 0.4612(3) 0.0267(10) Uani 1 1 d . . .
C2 C 0.2894(5) 0.5238(4) 0.4985(3) 0.0267(10) Uani 1 1 d . . .
C3 C 0.1130(5) 0.7070(4) 0.5430(3) 0.0291(10) Uani 1 1 d . . .
C4 C 0.1385(5) 0.5687(4) 0.5609(3) 0.0258(10) Uani 1 1 d . . .
C5 C 0.0277(5) 0.4725(4) 0.6432(3) 0.0287(10) Uani 1 1 d . . .
H5 H 0.0456 0.3807 0.6568 0.034 Uiso 1 1 calc R . .
C6 C -0.1080(6) 0.5116(5) 0.7045(3) 0.0322(11) Uani 1 1 d . . .
C7 C -0.1369(6) 0.6473(5) 0.6847(4) 0.0376(12) Uani 1 1 d . . .
H7 H -0.2300 0.6735 0.7254 0.045 Uiso 1 1 calc R . .
C8 C -0.0265(6) 0.7437(5) 0.6042(4) 0.0380(12) Uani 1 1 d . . .
H8 H -0.0462 0.8350 0.5907 0.046 Uiso 1 1 calc R . .
C9 C -0.2858(6) 0.4414(5) 0.8845(4) 0.0409(13) Uani 1 1 d . . .
H9 H -0.2555 0.5247 0.8896 0.049 Uiso 1 1 calc R . .
C10 C -0.3927(7) 0.3532(5) 0.9681(4) 0.0506(15) Uani 1 1 d . . .
H10 H -0.4345 0.3773 1.0292 0.061 Uiso 1 1 calc R . .
C11 C -0.4439(7) 0.2234(5) 0.9653(4) 0.0491(15) Uani 1 1 d . . .
C12 C -0.3660(6) 0.1961(5) 0.8694(4) 0.0405(13) Uani 1 1 d . . .
H12 H -0.3885 0.1119 0.8627 0.049 Uiso 1 1 calc R . .
C13 C -0.2608(6) 0.2886(5) 0.7885(4) 0.0367(12) Uani 1 1 d . . .
H13 H -0.2137 0.2665 0.7270 0.044 Uiso 1 1 calc R . .
C14 C 0.2968(6) 0.7183(5) 0.7196(4) 0.0426(13) Uani 1 1 d . . .
H14 H 0.3041 0.8111 0.6853 0.051 Uiso 1 1 calc R . .
C15 C 0.1871(7) 0.6682(5) 0.8169(4) 0.0479(14) Uani 1 1 d . . .
H15 H 0.1216 0.7267 0.8471 0.058 Uiso 1 1 calc R . .
C16 C 0.1728(6) 0.5312(5) 0.8710(3) 0.0389(12) Uani 1 1 d . . .
C17 C 0.2779(6) 0.4518(5) 0.8232(4) 0.0446(14) Uani 1 1 d . . .
H17 H 0.2765 0.3596 0.8575 0.053 Uiso 1 1 calc R . .
C18 C 0.3861(6) 0.5098(5) 0.7238(4) 0.0413(13) Uani 1 1 d . . .
H18 H 0.4559 0.4544 0.6927 0.050 Uiso 1 1 calc R . .
C19 C 0.0530(7) 0.4678(5) 0.9734(4) 0.0487(14) Uani 1 1 d . . .
H19 H 0.0521 0.3744 1.0031 0.058 Uiso 1 1 calc R . .
C20 C 0.6333(6) 0.8640(5) 0.2691(3) 0.0360(12) Uani 1 1 d . . .
H20 H 0.5253 0.8408 0.2799 0.043 Uiso 1 1 calc R . .
C21 C 0.7317(6) 0.9165(5) 0.1678(4) 0.0424(13) Uani 1 1 d . . .
H21 H 0.6909 0.9283 0.1120 0.051 Uiso 1 1 calc R . .
C22 C 0.8938(6) 0.9518(5) 0.1499(3) 0.0362(12) Uani 1 1 d . . .
C23 C 0.9459(6) 0.9366(5) 0.2371(4) 0.0390(12) Uani 1 1 d . . .
H23 H 1.0520 0.9631 0.2287 0.047 Uiso 1 1 calc R . .
C24 C 0.8380(6) 0.8819(5) 0.3352(4) 0.0367(12) Uani 1 1 d . . .
H24 H 0.8742 0.8701 0.3928 0.044 Uiso 1 1 calc R . .
C25 C 1.0128(6) 0.9995(5) 0.0445(3) 0.0424(13) Uani 1 1 d . . .
H25 H 1.1148 1.0319 0.0397 0.051 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'
Zn Zn 0.2839 1.4301 '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
O4 Zn1 O6 97.46(12) 2_666 .
O4 Zn1 O3 89.75(11) 2_666 .
O6 Zn1 O3 172.64(12) . .
O4 Zn1 O1 168.92(11) 2_666 .
O6 Zn1 O1 90.66(12) . .
O3 Zn1 O1 82.00(11) . .
O4 Zn1 N2 97.88(13) 2_666 .
O6 Zn1 N2 84.54(13) . .
O3 Zn1 N2 95.96(13) . .
O1 Zn1 N2 90.35(13) . .
O4 Zn1 N3 84.41(13) 2_666 .
O6 Zn1 N3 87.08(13) . .
O3 Zn1 N3 92.18(12) . .
O1 Zn1 N3 88.51(13) . .
N2 Zn1 N3 171.54(14) . .
C13 N1 C9 118.0(4) . .
C13 N1 C6 121.8(4) . .
C9 N1 C6 120.2(4) . .
C18 N2 C14 117.0(4) . .
C18 N2 Zn1 124.6(3) . .
C14 N2 Zn1 118.0(3) . .
C20 N3 C24 116.9(4) . .
C20 N3 Zn1 122.4(3) . .
C24 N3 Zn1 120.1(3) . .
C1 O1 Zn1 119.2(3) . .
C2 O3 Zn1 127.9(3) . .
C2 O4 Zn1 129.1(3) . 2_666
Zn1 O6 H6A 122.1 . .
Zn1 O6 H6B 125.4 . .
H6A O6 H6B 107.9 . .
H7A O7 H7B 109.5 . .
O2 C1 O1 124.1(4) . .
O2 C1 C3 119.0(4) . .
O1 C1 C3 116.7(4) . .
O3 C2 O4 124.8(4) . .
O3 C2 C4 118.3(4) . .
O4 C2 C4 116.8(4) . .
C8 C3 C4 119.0(4) . .
C8 C3 C1 116.7(4) . .
C4 C3 C1 124.3(4) . .
C5 C4 C3 119.3(4) . .
C5 C4 C2 119.4(4) . .
C3 C4 C2 121.1(4) . .
C6 C5 C4 120.6(4) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 120.4(4) . .
C5 C6 N1 121.0(4) . .
C7 C6 N1 118.6(4) . .
C8 C7 C6 119.4(5) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C3 121.2(4) . .
C7 C8 H8 119.4 . .
C3 C8 H8 119.4 . .
C10 C9 N1 122.1(4) . .
C10 C9 H9 118.9 . .
N1 C9 H9 118.9 . .
C9 C10 C11 121.7(5) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
O5 C11 C12 123.2(5) . .
O5 C11 C10 123.0(5) . .
C12 C11 C10 113.8(4) . .
C13 C12 C11 121.7(5) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 N1 122.6(4) . .
C12 C13 H13 118.7 . .
N1 C13 H13 118.7 . .
N2 C14 C15 123.2(4) . .
N2 C14 H14 118.4 . .
C15 C14 H14 118.4 . .
C14 C15 C16 120.3(5) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 116.6(4) . .
C17 C16 C19 119.5(4) . .
C15 C16 C19 123.9(4) . .
C16 C17 C18 119.8(4) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
N2 C18 C17 122.9(4) . .
N2 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
C19 C19 C16 125.2(6) 2_567 .
C19 C19 H19 117.4 2_567 .
C16 C19 H19 117.4 . .
N3 C20 C21 124.3(5) . .
N3 C20 H20 117.9 . .
C21 C20 H20 117.9 . .
C20 C21 C22 118.8(5) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C21 C22 C23 117.7(4) . .
C21 C22 C25 123.4(4) . .
C23 C22 C25 118.9(4) . .
C24 C23 C22 118.8(5) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
N3 C24 C23 123.4(5) . .
N3 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
C25 C25 C22 125.8(6) 2_775 .
C25 C25 H25 117.1 2_775 .
C22 C25 H25 117.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.080(3) 2_666
Zn1 O6 2.097(3) .
Zn1 O3 2.149(3) .
Zn1 O1 2.150(3) .
Zn1 N2 2.159(3) .
Zn1 N3 2.164(3) .
N1 C13 1.355(6) .
N1 C9 1.359(6) .
N1 C6 1.446(5) .
N2 C18 1.326(6) .
N2 C14 1.335(6) .
N3 C20 1.323(6) .
N3 C24 1.349(6) .
O1 C1 1.293(5) .
O2 C1 1.232(5) .
O3 C2 1.250(5) .
O4 C2 1.270(5) .
O4 Zn1 2.080(3) 2_666
O5 C11 1.241(6) .
O6 H6A 0.8501 .
O6 H6B 0.8501 .
O7 H7A 0.8500 .
O7 H7B 0.8501 .
C1 C3 1.491(6) .
C2 C4 1.498(6) .
C3 C8 1.383(6) .
C3 C4 1.401(6) .
C4 C5 1.390(6) .
C5 C6 1.372(6) .
C5 H5 0.9300 .
C6 C7 1.381(6) .
C7 C8 1.379(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.345(6) .
C9 H9 0.9300 .
C10 C11 1.431(7) .
C10 H10 0.9300 .
C11 C12 1.421(7) .
C12 C13 1.341(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.364(6) .
C14 H14 0.9300 .
C15 C16 1.382(7) .
C15 H15 0.9300 .
C16 C17 1.376(6) .
C16 C19 1.466(6) .
C17 C18 1.389(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C19 1.308(10) 2_567
C19 H19 0.9300 .
C20 C21 1.370(6) .
C20 H20 0.9300 .
C21 C22 1.391(7) .
C21 H21 0.9300 .
C22 C23 1.397(7) .
C22 C25 1.473(6) .
C23 C24 1.371(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C25 1.330(9) 2_775
C25 H25 0.9300 .
