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#$Date: 2017-09-02 01:57:42 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/63/4126339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126339
loop_
_publ_author_name
'Moussawi, Mhamad Aly'
'Leclerc-Laronze, Nathalie'
'Floquet, Sébastien'
'Abramov, Pavel A.'
'Sokolov, Maxim Nailyevich'
'Cordier, Stephane'
'Ponchel, Anne'
'Monflier, Eric'
'Bricout, Herve'
'Landy, David'
'Haouas, Mohamed'
'Marrot, Jerome'
'Cadot, Emmanuel'
_publ_section_title
;
 Polyoxometalate, Cationic Cluster and γ-Cyclodextrin. From
 Primary Interactions to Supramolecular Hybrid Materials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07317
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C96 H239 Br12 K2 O180.5 P2 Ta6 W18'
_chemical_formula_weight         9775.92
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.985(3)
_cell_length_b                   23.985(3)
_cell_length_c                   89.175(18)
_cell_measurement_temperature    100(2)
_cell_volume                     51301(14)
_computing_cell_refinement       'XDS package'
_computing_data_collection       'XDS package'
_computing_data_reduction        'XDS package'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'PROXIMA 2A - Synchrotron SOLEIL'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_reflns_av_R_equivalents  0.2278
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -105
_diffrn_reflns_number            532679
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.613
_diffrn_reflns_theta_max         25.613
_diffrn_reflns_theta_min         0.902
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    13.026
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             36136
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.623
_refine_diff_density_min         -3.505
_refine_diff_density_rms         0.327
_refine_ls_abs_structure_details
; 
 Flack x determined using 7017 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.147(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1718
_refine_ls_number_reflns         44271
_refine_ls_number_restraints     878
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0914P)²+1699.0852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2349
_refine_ls_wR_factor_ref         0.2802
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                22525
_reflns_number_total             44271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            p3p10d_sq.cif
_cod_data_source_block           p3p10d_sq
_cod_original_cell_volume        51301(18)
_cod_original_formula_sum        'C96 H239 Br12 K2 O180.50 P2 Ta6 W18'
_cod_database_code               4126339
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.881
