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_1563386
_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            'C12 H16 Ag4 N6 O42 Si W12'
_chemical_formula_weight         3582.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 100.272(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7726(10)
_cell_length_b                   14.4219(12)
_cell_length_c                   12.8058(10)
_cell_measurement_reflns_used    4406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.059
_cell_measurement_theta_min      0.015
_cell_volume                     2321.1(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16665
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0.01
_diffrn_standards_number         5284
_exptl_absorpt_coefficient_mu    31.380
_exptl_absorpt_correction_T_max  27.51
_exptl_absorpt_correction_T_min  3.0
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         6.011
_refine_diff_density_min         -3.659
_refine_diff_density_rms         0.801
_refine_ls_extinction_coef       0.00117(12)
_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   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.169
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1360P)^2^+508.1146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2755
_refine_ls_wR_factor_ref         0.2893
_reflns_number_gt                4406
_reflns_number_total             5284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2925.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1563386