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_7022171
_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         'C34 H24 Cu3 N22, Mo12 O40 Si, C10 H8 N2'
_chemical_formula_sum            'C44 H32 Cu3 Mo12 N24 O40 Si'
_chemical_formula_weight         2906.96
_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                78.678(5)
_cell_angle_beta                 70.577(5)
_cell_angle_gamma                70.663(5)
_cell_formula_units_Z            1
_cell_length_a                   11.518(5)
_cell_length_b                   11.898(5)
_cell_length_c                   15.108(5)
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.42
_cell_volume                     1833.8(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.1802
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8798
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1389
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.784
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.1135
_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^)+(0.0462P)^2^+119.6911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2566
_reflns_number_gt                3049
_reflns_number_total             6112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31951a.txt
_cod_data_source_block           dd2
_cod_database_code               7022171