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_7231850
_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         'C64 H45 N4 O22 Sr3'
_chemical_formula_sum            'C64 H45 N4 O22 Sr3'
_chemical_formula_weight         1484.91
_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                83.274(5)
_cell_angle_beta                 75.950(5)
_cell_angle_gamma                82.588(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9979(14)
_cell_length_b                   17.366(2)
_cell_length_c                   17.573(2)
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.35
_cell_volume                     3508.2(7)
_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      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            168698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         2.223
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.3108
_exptl_absorpt_correction_T_min  0.2133
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         12925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0450P)^2^+2.6428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11278
_reflns_number_total             12925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01868e2.cif
_cod_data_source_block           mo_xjr20161025sr_0m_sq
_cod_original_cell_volume        3508.4(8)
_cod_database_code               7231850
_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:
 O11(H11A,H11B), O16(H16A,H16B), O18(H18A,H18B), O19(H19A,H19B), O87(H87A,
 H87B), O90(H90A,H90B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C33(H33), C34(H34), C36(H36),
 C37(H37), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
  C53(H53), C55(H55), C56(H56), C64(H64), C65(H65), C67(H67), C68(H68),
 C72(H72), C73(H73), C75(H75), C76(H76), C81(H81), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86)
2.c Idealised tetrahedral OH refined as rotating group:
 O22(H22)
;
_shelx_res_checksum              95993
_shelx_fab_checksum              60875
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'