The utilization of a stable 2D bilayer MOF for simultaneous study of luminescent and photocatalytic properties: experimental studies and theoretical analysis
Wu, Xiren; Shen, Xin; Fan, Shuran; Trivedi, Manoj; Li, Boahong; Kumar, Abhinav; Liu, Jianqiang; RSC Advances 8 (2018) 23529–; doi:10.1039/C8RA04145H

data_7231042
_publ_section_title
;
 The utilization of a stable 2D bilayer MOF for simultaneous study of
 luminescent and photocatalytic properties: experimental studies and
 theoretical analysis
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              23529
_journal_paper_doi               10.1039/C8RA04145H
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         '[Pb Na (C3 H7 N O)2 (C15 H7 N4 O4)], (H2 O)'
_chemical_formula_sum            'C21 H23 N6 Na O7 Pb'
_chemical_formula_weight         701.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.673(2)
_cell_angle_beta                 99.525(1)
_cell_angle_gamma                112.778(1)
_cell_formula_units_Z            2
_cell_length_a                   10.0155(3)
_cell_length_b                   11.6906(3)
_cell_length_c                   11.8211(4)
_cell_measurement_reflns_used    5768
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.1209
_cell_measurement_theta_min      2.2706
_cell_volume                     1228.49(7)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.521
_diffrn_reflns_theta_min         2.333
_exptl_absorpt_coefficient_mu    6.938
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.640377
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.2989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                4161
_reflns_number_total             5067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra04145h2.cif
_cod_data_source_block           pb
_cod_original_cell_volume        1228.49(6)
_cod_database_code               7231042
_shelx_estimated_absorpt_t_min   0.266
_shelx_estimated_absorpt_t_max   0.544
_shelxl_version_number           2014/6
_shelx_res_checksum              76458