Four Hybrid Materials Based on Preyssler P5W30 Polyoxometalate and First-Row Transition-Metal Complex.
Hu, Tuo-Ping; Zhao, Ya-Qin; Jagličić, Zvonko; Yu, Kai; Wang, Xing-Po; Sun, Di; Inorganic chemistry 54 (2015) 7415–7423; doi:10.1021/acs.inorgchem.5b00962

data_4343996
_publ_section_title
;
 Four Hybrid Materials Based on Preyssler P5W30 Polyoxometalate and
 First-Row Transition-Metal Complex.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7415
_journal_page_last               7423
_journal_paper_doi               10.1021/acs.inorgchem.5b00962
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C54 H46 Cu10 K N42 O125 P5 W30'
_chemical_formula_weight         9628.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2863(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.5819(17)
_cell_length_b                   19.2279(16)
_cell_length_c                   25.740(2)
_cell_measurement_temperature    298(2)
_cell_volume                     10636.0(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52194
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    17.270
_exptl_absorpt_correction_T_max  0.4239
_exptl_absorpt_correction_T_min  0.2770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-blue
_exptl_crystal_density_diffrn    3.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             8536
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.341
_refine_diff_density_min         -2.360
_refine_diff_density_rms         0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         18676
_refine_ls_number_restraints     489
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0997
_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^)+(0.1578P)^2^+381.5507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.2796
_reflns_number_gt                13423
_reflns_number_total             18676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00962_si_002.cif
_cod_data_source_block           p2
_cod_depositor_comments
'Adding full bibliography for 4343995--4343998.cif.'
_cod_original_cell_volume        10635.9(15)
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               4343996