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_7230086
_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            'C20 H24 N4 O46 P S2 W12'
_chemical_formula_weight         3357.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-12-26 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.117(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5893(11)
_cell_length_b                   14.0435(13)
_cell_length_c                   18.6103(14)
_cell_measurement_reflns_used    7614
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.28
_cell_volume                     2536.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12454
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.952
_exptl_absorpt_coefficient_mu    27.316
_exptl_absorpt_correction_T_max  0.029
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.390
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2941
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4452
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_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+172.2788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4217
_reflns_number_total             4452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00026c2.cif
_cod_data_source_block           20120704hzgcs6_0m
_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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230085--7230087.cif.
;
_cod_database_code               7230086
_shelxl_version_number           2014-3
_shelx_res_checksum              85640