Study of a hydrothermal reaction system of copper, imidazole and polyoxometalates: selective assembly of a 3D porous metal–organic pseudo-rotaxane framework and encapsulation of polyoxometalate clusters
Pang, Hai-jun; Ma, Hui-yuan; Peng, Jun; Zhang, Chun-jing; Zhang, Peng-peng; Su, Zhong-min; CrystEngComm 13 (2011) 7079–; doi:10.1039/c1ce05648d

data_7206810
_publ_section_title
;
 Study of a hydrothermal reaction system of copper, imidazole and
 polyoxometalates: selective assembly of a 3D porous metal--organic
 pseudo-rotaxane framework and encapsulation of polyoxometalate clusters
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7079
_journal_paper_doi               10.1039/c1ce05648d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C40 H40 N8 O40 Si W12'
_chemical_formula_weight         3506.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                90.957(5)
_cell_angle_beta                 93.269(5)
_cell_angle_gamma                104.534(5)
_cell_formula_units_Z            2
_cell_length_a                   11.226(5)
_cell_length_b                   15.635(5)
_cell_length_c                   18.927(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3209(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.989
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    21.530
_exptl_absorpt_correction_T_max  0.009
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3116.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         7.433
_refine_diff_density_min         -4.184
_refine_diff_density_rms         0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         14326
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+2.2005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                8977
_reflns_number_total             16391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05648d.txt
_cod_data_source_block           o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7206810