Two unusual organic‒inorganic hybrid 3-D frameworks based on Keggin-type heteropoly blue anion-chains, 40-membered macrocycles, and sodium linker units
Zhang, He; Yu, Kai; Gao, Song; Wang, Chun-Mei; Wang, Chun-Xiao; Wang, Hai-Yan; Zhou, Bai-Bin; CrystEngComm 16 (2014) 8449–; doi:10.1039/C4CE01029A

data_7217124
_publ_section_title
;
 Two unusual organic--inorganic hybrid 3-D frameworks based on Keggin-type
 heteropoly blue anion-chains, 40-membered macrocycles, and sodium linker
 units
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8449
_journal_paper_doi               10.1039/C4CE01029A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C28 H44 Ag4 N24 Na O41 P W12'
_chemical_formula_sum            'C28 H44 Ag4 N24 Na O41 P W12'
_chemical_formula_weight         4064.39
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.8306(13)
_cell_angle_beta                 73.1694(15)
_cell_angle_gamma                69.7887(15)
_cell_formula_units_Z            1
_cell_length_a                   10.9694(11)
_cell_length_b                   13.6637(14)
_cell_length_c                   13.9341(14)
_cell_measurement_reflns_used    5476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.28
_cell_volume                     1748.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71000
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10254
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    20.869
_exptl_absorpt_correction_T_max  0.0176
_exptl_absorpt_correction_T_min  0.0013
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.794
_refine_diff_density_min         -2.638
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0628P)^2^+400.8554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                6972
_reflns_number_total             7985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01029a2.cif
_cod_data_source_block           111
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217123--7217124.cif.
;
_cod_database_code               7217124