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_7217123
_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 Cu4 N24 Na O41 P W12'
_chemical_formula_sum            'C28 H44 Cu4 N24 Na O41 P W12'
_chemical_formula_weight         3887.11
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.730(4)
_cell_angle_beta                 73.057(5)
_cell_angle_gamma                69.711(4)
_cell_formula_units_Z            1
_cell_length_a                   10.944(3)
_cell_length_b                   13.623(4)
_cell_length_c                   13.884(4)
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1730.5(9)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8366
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    21.185
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1738
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.758
_refine_diff_density_min         -2.503
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00089(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5917
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0865P)^2^+372.6672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                5540
_reflns_number_total             5935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01029a2.cif
_cod_data_source_block           p
_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               7217123