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_1516914
_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         'Mo12 O40 P, C9 H14 N4, C9 H13 N4'
_chemical_formula_sum            'C18 H27 Mo12 N8 O40 P'
_chemical_formula_weight         2177.73
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.5150(10)
_cell_angle_beta                 80.8310(10)
_cell_angle_gamma                88.6740(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8887(14)
_cell_length_b                   13.2162(14)
_cell_length_c                   14.3160(15)
_cell_measurement_reflns_used    3055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.88
_cell_volume                     2392.0(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16005
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    3.024
_exptl_crystal_density_meas      3.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.671
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                5625
_reflns_number_total             8409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-59-66-2.cif
_cod_data_source_block           000qml48
_cod_database_code               1516914