An Effective Strategy To Construct Novel Polyoxometalate-Based Hybrids by Deliberately Controlling Organic Ligand Transformation In Situ.
Wang, Xiu-Li; Zhang, Rui; Wang, Xiang; Lin, Hong-Yan; Liu, Guo-Cheng; Inorganic chemistry 55 (2016) 6384–6393; doi:10.1021/acs.inorgchem.6b00009

data_4347326
_publ_section_title
;
 An Effective Strategy To Construct Novel Polyoxometalate-Based Hybrids by
 Deliberately Controlling Organic Ligand Transformation In Situ.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6384
_journal_page_last               6393
_journal_paper_doi               10.1021/acs.inorgchem.6b00009
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         ' C26 H20 Ag Mo12 N8 O44 P, 2(O)'
_chemical_formula_sum            'C26 H20 Ag Mo12 N8 O46 P'
_chemical_formula_weight         2470.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.400(5)
_cell_angle_beta                 74.351(5)
_cell_angle_gamma                88.125(5)
_cell_formula_units_Z            2
_cell_length_a                   13.246(5)
_cell_length_b                   13.603(5)
_cell_length_c                   16.304(5)
_cell_measurement_reflns_used    21058
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.310
_cell_measurement_theta_min      1.298
_cell_volume                     2825.3(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         1.298
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.904
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.715
_exptl_transmission_factor_min   0.605
_refine_diff_density_max         2.830
_refine_diff_density_min         -2.378
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         13973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0527P)^2^+18.1681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11281
_reflns_number_total             14071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00009_si_002.cif
_cod_data_source_block           3
_cod_database_code               4347326
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.404
_shelx_estimated_absorpt_t_max   0.566
_shelx_res_checksum              40542
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