Synthesis and photo-/electro-catalytic properties of 3D POMOF material based on interpenetrated copper coordination polymer linked by in-situ dual-ligands and Dawson-type phosphotungstate
Fan, Ling-yu; Yu, Kai; Lv, Jinghua; Zhang, He; Su, Zhanhua; Wang, Lu; Wang, Chunmei; Zhou, Baibin; Dalton Trans.  (2017) –; doi:10.1039/C7DT01666B

data_7043567
_publ_section_title
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 Synthesis and photo-/electro-catalytic properties of 3D POMOF material
 based on interpenetrated copper coordination polymer linked by in-situ
 dual-ligands and Dawson-type phosphotungstate
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01666B
_journal_year                    2017
_chemical_formula_moiety         'C74 H66 Cu16 N32 O149 P4 W36, 4(H2 O)'
_chemical_formula_sum            'C74 H74 Cu16 N32 O153 P4 W36'
_chemical_formula_weight         11618.54
_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_method           SHELXL-2014/7
_audit_update_record
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2017-06-21 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                89.829(2)
_cell_angle_beta                 80.322(2)
_cell_angle_gamma                84.556(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0836(19)
_cell_length_b                   15.687(2)
_cell_length_c                   22.644(3)
_cell_measurement_reflns_used    45467
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      1.73
_cell_volume                     4908.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS 2014'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45467
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.448
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    22.828
_exptl_absorpt_correction_T_max  0.0428
_exptl_absorpt_correction_T_min  0.0106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.930
_exptl_crystal_description       block
_exptl_crystal_F_000             5154
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         3.273
_refine_diff_density_min         -2.587
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         16841
_refine_ls_number_restraints     1746
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+147.4385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12814
_reflns_number_total             16841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01666b2.cif
_cod_data_source_block           150614c_0m
_cod_original_cell_volume        4908.8(12)
_cod_database_code               7043567
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.065
_shelx_estimated_absorpt_t_max   0.108
_exptl_absorpt_special_details
; 
 "SADABS v.2.10 (Bruker, 2003) was used for absorption correction. R(int) was 0.1028 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.2477. The \l/2 correction factor is 0.0015." 
;
_shelx_res_checksum              22621