Fabrication and electrochemical performance of unprecedented POM-based metal‒carbene frameworks
Zhu, Pei-Pei; Sheng, Ning; Li, Meng-Ting; Li, Ji-Sen; Liu, Guo-Dong; Yang, Xi-Ya; Sha, Jing-Quan; Zhu, Meng-Liang; Jiang, Jianzhuang; Journal of Materials Chemistry A 5 (2017) 17920–; doi:10.1039/C7TA05254E

data_7236603
_publ_section_title
;
 Fabrication and electrochemical performance of unprecedented POM-based
 metal--carbene frameworks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              17920
_journal_paper_doi               10.1039/C7TA05254E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C16 H8 Cu10 N24 O40 P W12'
_chemical_formula_sum            'C16 H8 Cu10 N24 O40 P W12'
_chemical_formula_weight         4049.01
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-07 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0740(19)
_cell_length_b                   21.0740(19)
_cell_length_c                   12.766(2)
_cell_measurement_reflns_used    13238
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.87
_cell_volume                     5669.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13238
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    28.035
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7140.0
_refine_diff_density_max         12.801
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1334
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+599.3580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                1170
_reflns_number_total             1334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta05254e2.cif
_cod_data_source_block           2
_cod_original_cell_volume        5669.4(12)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7236603
_shelx_res_checksum              6552
_shelx_hkl_checksum              75736