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_7226136
_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         'O62 P2 W18, 2(C12 H10 N4), C12 H8 N40'
_chemical_formula_sum            'C36 H28 N12 O62 P2 W18'
_chemical_formula_weight         4991.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-13 deposited with the CCDC.
2016-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.836(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.2878(14)
_cell_length_b                   14.5549(5)
_cell_length_c                   24.4249(12)
_cell_measurement_reflns_used    15074
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.138
_cell_volume                     8731.2(8)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15074
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    23.745
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8744.0
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.891
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0392P)^2^+163.6555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                6123
_reflns_number_total             7698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01358a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        8731.2(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7226136