A rigid organic ligand-induced POMCP with a helical self-penetrating structure as a redox and acid catalyst
Sha, Jing-Quan; Zhu, Pei-Pei; Yang, Xi-Ya; Sheng, Ning; Li, Ji-Shen; Sun, Long-Jiang; Yan, Hong; CrystEngComm 18 (2016) 7049–; doi:10.1039/C6CE01358A

data_7226135
_publ_section_title
;
 A rigid organic ligand-induced POMCP with a helical self-penetrating
 structure as a redox and acid catalyst
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7049
_journal_paper_doi               10.1039/C6CE01358A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'C24 Ag3 N8 O62 P2 W18, C12 Ag N4, 0.5(C12 N4), O'
_chemical_formula_sum            'C42 Ag4 N14 O63 P2 W18'
_chemical_formula_weight         5511.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-13 deposited with the CCDC.
2016-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                77.706(3)
_cell_angle_beta                 89.786(3)
_cell_angle_gamma                73.329(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5715(5)
_cell_length_b                   15.2170(5)
_cell_length_c                   24.9850(9)
_cell_measurement_reflns_used    34370
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      3.152
_cell_volume                     4820.5(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    22.299
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4808.0
_refine_diff_density_max         5.100
_refine_diff_density_min         -5.742
_refine_diff_density_rms         0.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         16852
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1950P)^2^+135.6519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2767
_refine_ls_wR_factor_ref         0.3106
_reflns_number_gt                11640
_reflns_number_total             16973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01358a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226135--7226136.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7226135
_platon_squeeze_void_probe_radius 1.20