Configurations, band structures and photocurrent responses of 4-(4-oxopyridin-1(4H)-yl)phthalic acid and its metal-organic frameworks
Yan, Xingxiu; Qiu, Xiandeng; Yan, Zhishuo; Li, Hongjiang; Gong, Yun; Lin, Jianhua; Journal of Solid State Chemistry 237 (2016) 313–322; doi:10.1016/j.jssc.2016.02.041

data_1561556
_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/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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