Exploiting the multifunctionality of organocations in the assembly of hybrid polyoxometalate clusters and networks.
Ritchie, Chris; Burkholder, Eric M; Long, De-Liang; Adam, David; Kögerler, Paul; Cronin, Leroy; Chemical communications (Cambridge, England)  (2007) 468–470; doi:10.1039/b612741j

data_7101671
_publ_section_title
;
 Exploiting the multifunctionality of organocations in the assembly of
 hybrid polyoxometalate clusters and networks.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              468
_journal_page_last               470
_journal_paper_doi               10.1039/b612741j
_journal_year                    2007
_chemical_formula_sum            'C24 H90 Mn4 N6 Na4 O89 P2 W18'
_chemical_formula_weight         5569.98
_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                81.738(2)
_cell_angle_beta                 80.966(2)
_cell_angle_gamma                67.900(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5674(5)
_cell_length_b                   13.0776(5)
_cell_length_c                   17.2042(6)
_cell_measurement_reflns_used    12761
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.2
_cell_volume                     2576.21(17)
_computing_cell_refinement       'Bruker-AXS APEX II software suite'
_computing_data_collection       'Bruker-AXS APEX II software suite'
_computing_data_reduction        'Bruker-AXS APEX II software suite'
_computing_molecular_graphics    'Bruker-AXS APEX II software suite'
_computing_publication_material  'Bruker-AXS APEX II software suite'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS APEX II'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46475
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    20.631
_exptl_absorpt_correction_T_max  0.2891
_exptl_absorpt_correction_T_min  0.0444
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2494
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         3.37
_refine_diff_density_min         -2.13
_refine_diff_density_rms         0.37
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0381P)^2^+51.6180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                7939
_reflns_number_total             10110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612741j.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7101671