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_7022649
_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_absolute_configuration unk
_chemical_formula_sum            'C36 H120 Cu4 Mo4 N12 O108 Si2 W20'
_chemical_formula_weight         6820.54
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 105.63
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.184
_cell_length_b                   16.634
_cell_length_c                   20.101
_cell_measurement_reflns_used    4505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1958
_cell_measurement_theta_min      3.1348
_cell_volume                     6821.162
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Smart CCD Apex II'
_diffrn_measurement_method       'omega and phi'
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17231
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    17.873
_exptl_absorpt_correction_T_max  0.140
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5937.6
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.301
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11783
_refine_ls_number_restraints     1825
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+475.7859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                9520
_reflns_number_total             11783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32658f.txt
_cod_data_source_block           2D
_cod_original_cell_volume        6821.3
_cod_original_sg_symbol_Hall     'c 2y'
_cod_original_sg_symbol_H-M      'c 2'
_cod_database_code               7022649