Hydrothermal Synthesis, Crystal Structure, and Catalytic Potential of a One-Dimensional Molybdenum Oxide/Bipyridinedicarboxylate Hybrid
Tatiana R. Amarante; Patrícia Neves; Anabela A. Valente; Filipe A. Almeida Paz; Andrew N. Fitch; Martyn Pillinger; Isabel S. Gonçalves; Inorganic Chemistry 52 (2013) 4618–4628; doi:10.1021/ic400248m

data_4334518
_publ_contact_author_address
; Department of Chemistry
  University of Aveiro
  CICECO
  3810-193
  Aveiro
  Portugal
;
_publ_contact_author_email       igoncalves@dq.ua.pt
_publ_contact_author_fax         '+351 234 370084'
_publ_contact_author_name        'Professor Isabel Goncalves'
_publ_contact_author_phone       '+351 234 378190'
_publ_section_title
;
 Hydrothermal Synthesis, Crystal Structure, and Catalytic Potential of a
 One-Dimensional Molybdenum Oxide/Bipyridinedicarboxylate Hybrid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4618
_journal_page_last               4628
_journal_paper_doi               10.1021/ic400248m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '(C2 H8 N), C12 H7 Mo N2 O7, H2 O '
_chemical_formula_sum            'C14 H17 Mo N3 O8'
_chemical_formula_weight         451.25
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '23 December 2012'
_audit_creation_method           'Manual editing plus fullprof.2k'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.5825(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.40330(4)
_cell_length_b                   13.69246(6)
_cell_length_c                   7.24076(2)
_cell_measurement_temperature    100
_cell_volume                     818.965(6)
_computing_molecular_graphics    'Crystal Impact Diamond 3.1f'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    eXpo2004
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'Si (111) crystal analyzer'
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.39981
_diffrn_source                   Synchrotron
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       Powder
_pd_instr_location
; 
High-resolution powder diffractometer instrument belonging to the 
ID31 beam line (insertion device source) at the 
European Synchrotron Radiation Facility (ESRF), Grenoble, France.
;
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        30.00000
_pd_meas_2theta_range_min        1.01200
_pd_meas_number_of_points        14495
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        29.9980
_pd_proc_2theta_range_min        1.0100
_pd_proc_ls_background_function  'Fixed Points'
_pd_proc_ls_pref_orient_corr
; 
 ?
;
_pd_proc_ls_profile_function     'TCH Pseudo-Voigt'
_pd_proc_ls_prof_R_factor        8.8588
_pd_proc_ls_prof_wR_expected     4.9813
_pd_proc_ls_prof_wR_factor       12.6221
_pd_proc_wavelength              0.399810
_pd_spec_mounting
; 
 Hilgenberg borosilicate glass capillary 
 (ca. 0.9 mm of diameter)
;
_pd_spec_mount_mode              Transmission
_pd_spec_shape                   Capillary
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1904
_refine_ls_number_restraints     11
_refine_ls_R_I_factor            9.3191
_cod_data_source_file            ic400248m_si_002.cif
_cod_data_source_block           1
_cod_database_code               4334518
_pd_proc_ls_prof_cr_factor       22.2579
_pd_proc_ls_prof_cwr_factor      23.5029
_pd_proc_ls_prof_cwr_expected    9.2754
_pd_proc_ls_prof_chi2            6.4206
_pd_proc_ls_prof_echi2           7.0505