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#$Date: 2019-11-25 21:12:40 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/16/4131653.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_4131653
loop_
_publ_author_name
'Moussawi, Mhamad Aly'
'Haouas, Mohamed'
'Floquet, Sébastien'
'Shepard, William E.'
'Abramov, Pavel A.'
'Sokolov, Maxim N.'
'Fedin, Vladimir P.'
'Cordier, Stéphane'
'Ponchel, Anne'
'Monflier, Eric'
'Marrot, Jérôme'
'Cadot, Emmanuel'
_publ_section_title
;
 Nonconventional Three-Component Hierarchical Host-Guest Assembly Based on
 Mo-Blue Ring-Shaped Giant Anion, γ-Cyclodextrin, and Dawson-type
 Polyoxometalate.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14376
_journal_page_last               14379
_journal_paper_doi               10.1021/jacs.7b08058
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C192 H926 K3 Mo154 Na15 O979 P2 W18'
_chemical_formula_weight         37511.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.196(4)
_cell_angle_beta                 101.863(4)
_cell_angle_gamma                91.090(5)
_cell_formula_units_Z            1
_cell_length_a                   25.010(2)
_cell_length_b                   28.505(3)
_cell_length_c                   38.129(3)
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.37
_cell_volume                     25720(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1379
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            772174
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         2.125
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_description       platelet
_exptl_crystal_F_000             17962
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7443
_exptl_transmission_factor_min   0.5178
_refine_diff_density_max         5.409
_refine_diff_density_min         -5.506
_refine_diff_density_rms         0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3829
_refine_ls_number_reflns         92697
_refine_ls_number_restraints     2048
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.2469
_refine_ls_R_factor_gt           0.1720
_refine_ls_shift/su_max          1.557
_refine_ls_shift/su_mean         0.104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1714P)²+3699.0852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4198
_refine_ls_wR_factor_ref         0.4778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                53368
_reflns_number_total             92697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wid50_sq.cif
_cod_data_source_block           mam202_sq
_cod_original_cell_volume        25721(4)
_cod_database_code               4131653
_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   0.607
_shelx_estimated_absorpt_t_max   0.925
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
