Multidimensional crystal frameworks based on heteropoly blue building block of [SiW10Mo(V)2O40]6-: synthesis, structures and magnetic properties.
Wang, Yuchao; Li, Fengyan; Xu, Lin; Jiang, Ning; Liu, Xizheng; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5839–5847; doi:10.1039/c3dt32658f

data_7022647
_publ_section_title
;
 Multidimensional crystal frameworks based on heteropoly blue building
 block of [SiW10Mo(V)2O40]6-: synthesis, structures and magnetic
 properties.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5839
_journal_page_last               5847
_journal_paper_doi               10.1039/c3dt32658f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C12 H30 Cu2 Mo2 N8 O50 Si W10'
_chemical_formula_weight         3271.99
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-06-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.501(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6694(4)
_cell_length_b                   22.8857(10)
_cell_length_c                   12.1606(4)
_cell_measurement_reflns_used    3018
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1491
_cell_measurement_theta_min      3.0377
_cell_volume                     2661.47(18)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0952
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8673
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    22.890
_exptl_absorpt_correction_T_max  0.119
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.664
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.093
_refine_diff_density_max         2.956
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1990
_reflns_number_gt                1949
_reflns_number_total             2409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32658f.txt
_cod_data_source_block           0D
_cod_original_sg_symbol_Hall     '-c 2y'
_cod_original_sg_symbol_H-M      'c 2/m'
_cod_database_code               7022647