Assembly of four new supramolecular compounds based on Keggin phosphomolybdate and different organocations
Mingli Qi; Kai Yu; Zhanhua Su; Chunxiao Wang; Chunmei Wang; Baibin Zhou; Chuncheng Zhu; Inorganica Chimica Acta 400 (2013) 59–66; doi:

data_1516913
_publ_section_title
;
 Assembly of four new supramolecular compounds based on Keggin
 phosphomolybdate and different organocations
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              59
_journal_page_last               66
_journal_volume                  400
_journal_year                    2013
_chemical_formula_moiety         '2(Mo12 O39.98 P), 3(C10 H10 N2), 3(O) '
_chemical_formula_sum            'C30 H30 Mo24 N6 O82.96 P2'
_chemical_formula_weight         4166.46
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.8063(10)
_cell_length_b                   25.8063(10)
_cell_length_c                   25.8063(10)
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.73
_cell_volume                     17186.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28870
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    3.221
_exptl_crystal_density_meas      3.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15629.6
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0394P)^2^+928.2213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                1929
_reflns_number_total             2530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-59-66-1.cif
_cod_data_source_block           qml701_0m
_cod_original_cell_volume        17186(2)
_cod_database_code               1516913