Synthesis, Structural Elucidation, and Catalytic Properties in Olefin Epoxidation of the Polymeric Hybrid Material [Mo3O9(2-[3(5)-Pyrazolyl]pyridine)]n.
Amarante, Tatiana R.; Neves, Patrícia; Gomes, Ana C.; Nolasco, Mariela M.; Ribeiro-Claro, Paulo; Coelho, Ana C.; Valente, Anabela A.; Paz, Filipe A Almeida; Smeets, Stef; McCusker, Lynne B.; Pillinger, Martyn; Gonçalves, Isabel S; Inorganic chemistry 53 (2014) 2652–2665; doi:10.1021/ic403033j

data_4337835
_publ_section_title
;
 Synthesis, Structural Elucidation, and Catalytic Properties in Olefin
 Epoxidation of the Polymeric Hybrid Material
 [Mo3O9(2-[3(5)-Pyrazolyl]pyridine)]n.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2652
_journal_page_last               2665
_journal_paper_doi               10.1021/ic403033j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C8 H7 Mo3 N3 O9'
_chemical_formula_sum            'C8 H7 Mo3 N3 O9'
_chemical_formula_weight         576.99
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '01 November 2013'
_audit_creation_method           'Manual editing plus PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 110.1955(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2491(5)
_cell_length_b                   3.72717(5)
_cell_length_c                   12.8518(3)
_cell_measurement_temperature    100
_cell_volume                     1359.88(5)
_computing_molecular_graphics    'Crystal Impact Diamond 3.1f'
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'MAC 45 Si(111) crystal analyzer'
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_monochromator  None
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.826611
_diffrn_source                   Synchrotron
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.818
_exptl_crystal_description       Powder
_pd_instr_location
; 
High-resolution powder diffractometer instrument belonging to the 
I11 beam line (insertion device source) at the 
Diamond Light Source(DLS), Oxford, United Kingdom.
;
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        50.00000
_pd_meas_2theta_range_min        2.500000
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        50.0000
_pd_proc_2theta_range_min        2.5000
_pd_proc_ls_background_function  None
_pd_proc_ls_pref_orient_corr
; 
 ?
;
_pd_proc_ls_profile_function     'Modified TCH Pseudo-Voigt'
_pd_proc_ls_prof_R_factor        14.60
_pd_proc_ls_prof_wR_expected     4.01
_pd_proc_ls_prof_wR_factor       16.22
_pd_proc_wavelength              0.82661
_pd_spec_mounting
; 
 Hilgenberg borosilicate glass capillary 
 (ca. 0.3 mm of diameter)
;
_pd_spec_mount_mode              Transmission
_pd_spec_shape                   Capillary
_refine_ls_goodness_of_fit_all   4.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_factor_all          7.90
_cod_data_source_file            ic403033j_si_002.cif
_cod_data_source_block           Polymer-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4337835
_pd_proc_ls_prof_chi2            16.40