Polyoxometalate anion‒π interaction-directed assembly of a three-dimensional hydrogen-bonded supramolecular framework with nanoscale porosity
Liao, Jian-Zhen; Dui, Xue-Jing; Zhang, Hai-Long; Wu, Xiao-Yuan; Lu, Can-Zhong; CrystEngComm 16 (2014) 10530–; doi:10.1039/C4CE01283F

data_7217197
_publ_section_title
;
 Polyoxometalate anion--\p interaction-directed assembly of a
 three-dimensional hydrogen-bonded supramolecular framework with nanoscale
 porosity
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10530
_journal_paper_doi               10.1039/C4CE01283F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C72 H51 Cr N12 O105 P2 W24'
_chemical_formula_sum            'C72 H51 Cr N12 O105 P2 W24'
_chemical_formula_weight         7290.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.4966(8)
_cell_length_b                   19.4966(8)
_cell_length_c                   58.604(3)
_cell_measurement_reflns_used    3531
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      75.2500
_cell_measurement_theta_min      4.4780
_cell_volume                     19291.9(15)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            10356
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    10.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9711
_platon_squeeze_details
;
;
_refine_diff_density_max         2.012
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0836
_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^)+(0.1246P)^2^+2503.2920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2451
_refine_ls_wR_factor_ref         0.2871
_reflns_number_gt                4035
_reflns_number_total             6075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01283f2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217197.cif.
;
_cod_original_cell_volume        19292.1(14)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7217197