Self-organization towards complex multi-fold meso-helices in the structures of Wells‒Dawson polyoxometalate-based hybrid materials for lithium-ion batteries
Li, Mengting; Cong, Lina; Zhao, Jiao; Zheng, Tiantian; Tian, Rui; Sha, Jingquan; Su, Zhongmin; Wang, Xinlong; Journal of Materials Chemistry A 5 (2017) 3371–; doi:10.1039/C6TA09852E

data_7236391
_publ_section_title
;
 Self-organization towards complex multi-fold meso-helices in the
 structures of Wells--Dawson polyoxometalate-based hybrid materials for
 lithium-ion batteries
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              3371
_journal_paper_doi               10.1039/C6TA09852E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C32 H32 Ag26 N48 O63 P2 W18, 3(O)'
_chemical_formula_sum            'C32 H32 Ag26 N48 O66 P2 W18'
_chemical_formula_weight         8320.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-10 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                85.652(5)
_cell_angle_beta                 86.867(5)
_cell_angle_gamma                77.497(5)
_cell_formula_units_Z            2
_cell_length_a                   15.025(5)
_cell_length_b                   15.036(5)
_cell_length_c                   28.658(5)
_cell_measurement_reflns_used    5510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7960
_cell_measurement_theta_min      2.1652
_cell_volume                     6298(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    20.415
_exptl_absorpt_correction_T_max  0.025
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   adabs(Sheldrick,1996)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7344.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.154
_refine_diff_density_min         -3.970
_refine_diff_density_rms         0.539
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1723
_refine_ls_number_reflns         22179
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                14433
_reflns_number_total             22179
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6ta09852e2.cif
_cod_data_source_block           55
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236391