Polyoxometalate-Based Metal−Organic Frameworks Assembled under the Ionothermal Conditions
Fu, Hai; Li, Yangguang; Lu, Ying; Chen, Weilin; Wu, Qiong; Meng, Jingxin; Wang, Xiaolan; Zhang, Zhiming; Wang, Enbo; Crystal Growth & Design 11 (2011) 458–; doi:10.1021/cg101224r

data_4500183
_publ_section_title
;
 Polyoxometalate-Based Metal&#x2212;Organic Frameworks Assembled under the
 Ionothermal Conditions
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              458
_journal_paper_doi               10.1021/cg101224r
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C29 H30 Cu N16 O62 P2 W18'
_chemical_formula_weight         5029.47
_chemical_name_systematic
; 
 ? 
;
_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                96.10(3)
_cell_angle_beta                 90.76(3)
_cell_angle_gamma                117.09(3)
_cell_formula_units_Z            2
_cell_length_a                   13.042(3)
_cell_length_b                   14.212(3)
_cell_length_c                   28.030(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4588(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.1570
_diffrn_reflns_av_sigmaI/netI    0.2586
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    22.818
_exptl_absorpt_correction_T_max  0.010
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4406
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.378
_refine_diff_density_min         -3.433
_refine_diff_density_rms         0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         15681
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                8400
_reflns_number_total             15681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101224r_si_005.cif
_cod_data_source_block           2
_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_cell_volume        4588.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500183