Self-assembly of a family of macrocyclic polyoxotungstates with emergent material properties
Gao, Jing; Yan, Jun; Mitchell, Scott G.; Miras, Haralampos N.; Boulay, Antoine G.; Long, De-Liang; Cronin, Leroy; Chemical Science 2 (2011) 1502–; doi:10.1039/c1sc00150g

data_1515615
_publ_section_title
;
 Self-assembly of a family of macrocyclic polyoxotungstates with emergent
 material properties
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              1502
_journal_paper_doi               10.1039/c1sc00150g
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'Cl H142 Na27 O186 Te9 W28'
_chemical_formula_weight         10071.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.804(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.5176(6)
_cell_length_b                   20.9370(3)
_cell_length_c                   27.2721(4)
_cell_measurement_reflns_used    20990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.36
_cell_measurement_theta_min      2.91
_cell_volume                     18105.7(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w & \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47653
_diffrn_reflns_theta_full        56.41
_diffrn_reflns_theta_max         56.41
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    45.037
_exptl_absorpt_correction_T_max  0.3452
_exptl_absorpt_correction_T_min  0.0674
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17936
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.37
_refine_diff_density_min         -1.17
_refine_diff_density_rms         0.31
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0628P)^2^+1059.6545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                9989
_reflns_number_total             12230
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1sc00150g.txt
_cod_data_source_block           jy423-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'H142 Cl Na27 O186 Te9 W28'
_cod_database_code               1515615