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_7231851
_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 H19 Ce N2 O9'
_chemical_formula_sum            'C32 H19 Ce N2 O9'
_chemical_formula_weight         715.61
_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_date             2017-04-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-05-29 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.448(4)
_cell_angle_beta                 108.756(7)
_cell_angle_gamma                98.885(7)
_cell_formula_units_Z            2
_cell_length_a                   10.124(2)
_cell_length_b                   11.220(2)
_cell_length_c                   15.330(3)
_cell_measurement_reflns_used    5631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_cell_volume                     1604.5(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         2.142
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.3108
_exptl_absorpt_correction_T_min  0.2133
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0383P)^2^+1.4672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6146
_reflns_number_total             6585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01868e2.cif
_cod_data_source_block           mo_20161103ce_0m-auto_sq
_cod_original_cell_volume        1604.4(6)
_cod_database_code               7231851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_shelx_res_checksum              1224
_shelx_fab_checksum              21844
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'