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_7053202
_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         '3(C8 H15 N2), (Mo12 O40 P)'
_chemical_formula_sum            'C24 H45 Mo12 N6 O40 P'
_chemical_formula_weight         2239.91
_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
_cell_angle_alpha                96.282(1)
_cell_angle_beta                 105.243(1)
_cell_angle_gamma                100.756(1)
_cell_formula_units_Z            4
_cell_length_a                   12.8716(6)
_cell_length_b                   21.1033(9)
_cell_length_c                   21.6102(10)
_cell_measurement_reflns_used    9026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.19
_cell_volume                     5485.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65680
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.780
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            light_green
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2274
_refine_ls_number_reflns         33022
_refine_ls_number_restraints     5187
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                22984
_reflns_number_total             33022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00669g.txt
_cod_data_source_block           sll-20a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7053202