Supramolecular cooperative interaction-induced assembly of phosphotungstate polyanions and sulfur-containing pyridine-based cations
Tian, Xuerui; Xin, Xing; Gao, Yuanzhe; Han, Zhangang; CrystEngComm 20 (2018) 1588–; doi:10.1039/C8CE00026C

data_7230085
_publ_section_title
;
 Supramolecular cooperative interaction-induced assembly of
 phosphotungstate polyanions and sulfur-containing pyridine-based cations
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1588
_journal_paper_doi               10.1039/C8CE00026C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C30 H42 N6 O86 P2 S6 W24'
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_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2017-12-26 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.3054(7)
_cell_length_b                   18.3054(7)
_cell_length_c                   24.9411(19)
_cell_measurement_reflns_used    8431
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.23
_cell_volume                     7237.8(7)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12127
_diffrn_reflns_point_group_measured_fraction_full 0.686
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.522
_exptl_absorpt_coefficient_mu    28.753
_exptl_absorpt_correction_T_max  0.013
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
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_refine_diff_density_min         -3.794
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_refine_ls_abs_structure_details
;
 Flack x determined using 1090 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       0.000071(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     493
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0076P)^2^+970.6839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.405
_reflns_Friedel_fraction_full    0.396
_reflns_Friedel_fraction_max     0.405
_reflns_number_gt                3906
_reflns_number_total             3983
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           20120101_hzg288_0m
_cod_depositor_comments
'Adding full bibliography for 7230085--7230087.cif.'
_cod_original_cell_volume        7237.8(8)
_cod_database_code               7230085
_shelxl_version_number           2014-3
_shelx_res_checksum              16893