Metal-Organic Frameworks Based on Tetraphenylpyrazine Derived Tetracarboxylic Acid for Electrocatalytic Hydrogen Evolution Reaction and NACs Sensing
wang, tao; Huang, Kun; Peng, Mengni; Li, Xianglin; Han, Defang; jing, linhai; Qin, Dabin; CrystEngComm  (2018) –; doi:10.1039/C8CE01868E

data_7231852
_publ_section_title
;
 Metal-Organic Frameworks Based on Tetraphenylpyrazine Derived
 Tetracarboxylic Acid for Electrocatalytic Hydrogen Evolution Reaction and
 NACs Sensing
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE01868E
_journal_year                    2018
_chemical_formula_moiety         'C32 H16 N2 O8 Pb2'
_chemical_formula_sum            'C32 H16 N2 O8 Pb2'
_chemical_formula_weight         970.85
_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   geom
_audit_creation_date             2018-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-06 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                84.722(3)
_cell_angle_beta                 72.677(3)
_cell_angle_gamma                87.758(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9328(7)
_cell_length_b                   11.8804(9)
_cell_length_c                   14.8808(10)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_cell_volume                     1669.1(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51405
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.406
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         2.204
_exptl_absorpt_coefficient_mu    10.122
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+6.2129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4384
_reflns_number_total             5478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01868e2.cif
_cod_data_source_block           mo_xjr201674_0m_sq_sq
_cod_database_code               7231852
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.237
_shelx_estimated_absorpt_t_min   0.204
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C28, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C15(H15), C16(H16), C19(H19),
 C20(H20), C22(H22), C11(H11), C28(H28), C29(H29), C30(H30), C31(H31), C23(H23)
;
_shelx_res_checksum              30528
_shelx_fab_checksum              16275
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'