A one-dimensional polyoxomolybdate polymer as catalyst for the epoxidation of olefins
Najafi, Mahnaz; Abbasi, Alireza; Masteri-Farahani, Majid; Shahbaazi, Hamidreza; Ahmadniai Motlagh, Mahmood; Janczak, Jan; RSC Adv.  (2016) –; doi:10.1039/C6RA02248K

data_7224647
_publ_section_title
;
 A one-dimensional polyoxomolybdate polymer as catalyst for the
 epoxidation of olefins
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02248K
_journal_year                    2016
_chemical_formula_moiety         'Mo4 O13, 2(H4 N)'
_chemical_formula_sum            'H8 Mo4 N2 O13'
_chemical_formula_weight         627.84
_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
_audit_update_record
;
2013-11-04 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.702(5)
_cell_angle_beta                 106.043(4)
_cell_angle_gamma                109.624(6)
_cell_formula_units_Z            2
_cell_length_a                   8.2674(4)
_cell_length_b                   8.3564(4)
_cell_length_c                   10.2593(5)
_cell_measurement_reflns_used    2330
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.84
_cell_volume                     592.71(7)
_computing_cell_refinement
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_computing_data_collection
;
Oxford Diffraction Poland (2008). CrysAlis CCD, Version 171.32.6
;
_computing_data_reduction
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       \w-scan
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7192
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    4.207
_exptl_absorpt_correction_T_max  0.7317
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.518
_exptl_crystal_density_meas      3.515
_exptl_crystal_density_method    piknometric
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                2330
_reflns_number_total             2945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ra02248k2.cif
_cod_data_source_block           mn8
_cod_database_code               7224647