Crystal structure and catalytic properties of three inorganic‒organic hybrid constructed from heteropolymolybdate and aminopyridine
Deng, Qian; Huang, Yilan; Peng, Zhenshan; Dai, Zengjin; Lin, Minru; Cai, Tiejun; Journal of Solid State Chemistry 200 (2013) 60–69; doi:10.1016/j.jssc.2013.01.003

data_1562700
_publ_section_title
;
 Crystal structure and catalytic properties of three inorganic--organic
 hybrid constructed from heteropolymolybdate and aminopyridine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              60
_journal_page_last               69
_journal_paper_doi               10.1016/j.jssc.2013.01.003
_journal_volume                  200
_journal_year                    2013
_chemical_formula_sum            'C27 H41 Mo12 N12 O42 Si'
_chemical_formula_weight         2385.09
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.9050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3326(3)
_cell_length_b                   22.4570(5)
_cell_length_c                   21.9599(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5914.4(2)
_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_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41010
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  0.6257
_exptl_absorpt_correction_T_min  0.3579
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4564
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         10334
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+43.5088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                8963
_reflns_number_total             10334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-200-60.cif
_cod_data_source_block           hyl4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1562700