Steric hindrance-dependent rational design and synthesis of three new Keggin-based supramolecular networks
Zhang, Xiao; Yi, Zhihui; Zhao, Liyan; Chen, Qian; Gu, Xianmo; Xu, Jiqing; Wang, Xiaolin; Yang, Chao; Xu, Xianzhu; Xia, Wujiong; Dalton Transactions  (2009) 9198–; doi:10.1039/b906313g

data_7002667
_publ_section_title
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 Steric hindrance-dependent rational design and synthesis of three new
 Keggin-based supramolecular networks
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9198
_journal_paper_doi               10.1039/b906313g
_journal_year                    2009
_chemical_formula_sum            'C42 H160 As2 Mo16 N28 Ni7 O98 V16'
_chemical_formula_weight         5536.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 125.475(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.649(3)
_cell_length_b                   13.590(2)
_cell_length_c                   33.857(4)
_cell_measurement_reflns_used    6579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.35
_cell_volume                     7362.6(19)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       '\w scans'
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            36442
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.3581
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5388
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.411
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         12604
_refine_ls_number_restraints     1248
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                8408
_reflns_number_total             12604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906313g.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7362.6(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002667