New polyoxomolybdate compounds synthesized in situ using ionic liquid 1-butyl-3-methyl-imidazolium tetrafluoroborate as green solvent
Linguito, Stephen L.; Zhang, Xiao; Padmanabhan, Moothetty; Biradar, Ankush V.; Xu, Taotao; Emge, Thomas J.; Asefa, Tewodros; Li, Jing; New Journal of Chemistry 37 (2013) 2894–; doi:10.1039/c3nj00669g

data_7053201
_publ_section_title
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 New polyoxomolybdate compounds synthesized in situ using ionic liquid
 1-butyl-3-methyl-imidazolium tetrafluoroborate as green solvent
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2894
_journal_paper_doi               10.1039/c3nj00669g
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         '4(C8 H15 N2), (Mo12 O40 P)'
_chemical_formula_sum            'C32 H60 Mo12 N8 O40 P'
_chemical_formula_weight         2379.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.159(3)
_cell_length_b                   16.952(3)
_cell_length_c                   14.383(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     3207.4(11)
_computing_cell_refinement       'CAD4 (Nonius)'
_computing_data_collection       'CAD4 (Nonius)'
_computing_data_reduction        'WinGX XCAD4 (Farugia)'
_computing_molecular_graphics    'ORTEP-3 (Farugia)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4 diffractometer'
_diffrn_measurement_method       '2\q-\w 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6562
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'WinGX XCAD4'
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    2.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2294
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00662(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         6284
_refine_ls_number_restraints     1003
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                5413
_reflns_number_total             6284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00669g.txt
_cod_data_source_block           sl1-28e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7053201