Electrochemical and diffuse reflectance study on tetrahedral ε-Keggin-based metal‒organic frameworks
Nie, Zhong-Bin; Zhang, Min; Su, Tan; Zhao, Liang; Wang, Yuan-Yuan; Sun, Guang-Yan; Su, Zhong-Min; RSC Adv. 7 (2017) 31544–; doi:10.1039/C7RA04771A

data_7228531
_publ_section_title
;
 Electrochemical and diffuse reflectance study on tetrahedral
 \e-Keggin-based metal--organic frameworks
;
_journal_issue                   50
_journal_name_full               'RSC Adv.'
_journal_page_first              31544
_journal_paper_doi               10.1039/C7RA04771A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C88 H136 Mo12 N3 O50 P Zn4'
_chemical_formula_sum            'C88 H136 Mo12 N3 O50 P Zn4'
_chemical_formula_weight         3479.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-16 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   27.391(2)
_cell_length_b                   32.349(3)
_cell_length_c                   14.7330(13)
_cell_measurement_reflns_used    16329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.681
_cell_measurement_theta_min      0.625
_cell_volume                     13054.5(19)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94053
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.7002
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             6896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.894
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         16307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+72.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                9844
_reflns_number_total             16307
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7ra04771a2.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        13054(2)
_cod_original_sg_symbol_Hall     -P2n2ab
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7228531