Two new organic‒inorganic hybrid compounds based on metal‒pyrazine coordination polymers and Keggin polyoxometalates: effect of metal ions on thestructure
Cui, Feng-Yun; Ma, Xiao-Yu; Li, Cong; Dong, Tao; Gao, Yuan-Zhe; Han, Zhan-Gang; Chi, Ying-Nan; Hu, Chang-Wen; Journal of Solid State Chemistry 183 (2010) 2925–2931; doi:10.1016/j.jssc.2010.09.034

data_1563385
_publ_section_title
;
 Two new organic--inorganic hybrid compounds based on metal--pyrazine
 coordination polymers and Keggin polyoxometalates: effect of metal ions
 on thestructure
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2925
_journal_page_last               2931
_journal_paper_doi               10.1016/j.jssc.2010.09.034
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C24 H24 Cl Cu5 N12 O40 Si W12'
_chemical_formula_weight         3707.92
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.218(8)
_cell_angle_beta                 76.358(8)
_cell_angle_gamma                67.393(4)
_cell_formula_units_Z            2
_cell_length_a                   11.71520(10)
_cell_length_b                   13.5922(5)
_cell_length_c                   20.6532(7)
_cell_measurement_reflns_used    7439
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.926
_cell_measurement_theta_min      2.225
_cell_volume                     2939.5(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0963
_diffrn_reflns_av_sigmaI/netI    0.1380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18576
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    25.305
_exptl_absorpt_correction_T_max  0.2367
_exptl_absorpt_correction_T_min  0.1512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.358
_refine_diff_density_min         -3.409
_refine_diff_density_rms         0.624
_refine_ls_extinction_coef       0.00070(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         9844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.1072
_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^)+(0.1061P)^2^+124.5563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2775
_reflns_number_gt                7439
_reflns_number_total             9844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2925.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        2939.48(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563385