Surfactant-assisted Synthesis and Electrochemical Properties of Unprecedented Polyoxometalate-constituting Metal-Organic Nanocaged Framework
Yang, Xiya; Zhu, Pei-Pei; Ren, Jing; Chen, Yu-Hao; Li, Xiao; Sha, Jing-Quan; Jiang, Jianzhuang; Chemical Communications  (2018) –; doi:10.1039/C8CC08559E

data_7122680
_publ_section_title
;
 Surfactant-assisted Synthesis and Electrochemical Properties of
 Unprecedented Polyoxometalate-constituting Metal-Organic Nanocaged
 Framework
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08559E
_journal_year                    2018
_chemical_formula_moiety         'C4 N6 Zn'
_chemical_formula_sum            'C4 N6 Zn'
_chemical_formula_weight         197.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-22 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6129(9)
_cell_length_b                   9.9821(11)
_cell_length_c                   17.5064(19)
_cell_measurement_reflns_used    7601
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.621
_cell_measurement_theta_min      2.327
_cell_volume                     1330.4(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7601
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_min         2.327
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       block
_exptl_crystal_F_000             768.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.485
_exptl_transmission_factor_min   0.259
_refine_diff_density_max         3.332
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1621
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+13.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1417
_reflns_number_total             1630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08559e2.cif
_cod_data_source_block           zn-trz
_cod_database_code               7122680
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84620
_shelx_hkl_checksum              62662