Secondary spacer modulated assembly of polyoxometalate based metal-organic frameworks.
Sha, Jing-Quan; Sun, Jing-Wen; Li, Meng-Ting; Wang, Cheng; Li, Guang-Ming; Yan, Peng-Fei; Sun, Long-Jiang; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1667–1677; doi:10.1039/c2dt31951a

data_7022170
_publ_section_title
;
 Secondary spacer modulated assembly of polyoxometalate based
 metal-organic frameworks.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1667
_journal_page_last               1677
_journal_paper_doi               10.1039/c2dt31951a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C36 H28 Cu5 Mo12 N30 O44 Si,2(H2O), 2(H O0.50) '
_chemical_formula_sum            'C36 H34 Cu5 Mo12 N30 O47 Si'
_chemical_formula_weight         3136.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_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                105.129(5)
_cell_angle_beta                 111.458(5)
_cell_angle_gamma                105.677(5)
_cell_formula_units_Z            1
_cell_length_a                   12.168(5)
_cell_length_b                   13.460(5)
_cell_length_c                   14.191(5)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.1702
_cell_measurement_theta_min      2.4727
_cell_volume                     1907.3(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'multiwire proportional'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9621
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1499
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+49.9430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                4249
_reflns_number_total             6708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31951a.txt
_cod_data_source_block           dd
_cod_database_code               7022170