Tris(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato-κ^2^<i>O</i>,<i>O</i>')molybdenum(III)
Champouret, Yohan; Poli, Rinaldo; Daran, Jean-Claude; Acta Crystallographica Section E 66 (2010) m299–m300; doi:10.1107/S1600536810005489

data_2225244
_publ_section_title
Tris(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato-\k^2^<i>O</i>,<i>O</i>')molybdenum(III)
_journal_coeditor_code           GK2257
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m299
_journal_page_last               m300
_journal_paper_doi               10.1107/S1600536810005489
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo (C5 H F6 O2)3]'
_chemical_formula_moiety         'Mo 3+ , 3C5 H1 F6 O2 -'
_chemical_formula_sum            'C15 H3 F18 Mo O6'
_chemical_formula_weight         717.11
_chemical_name_systematic
Tris(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato-\k^2^<i>O</i>,<i>O</i>')molybdenum(III)
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.4876(10)
_cell_length_b                   18.4876(10)
_cell_length_c                   11.5021(7)
_cell_measurement_reflns_used    8040
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      2.82
_cell_volume                     3404.6(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\w and \f'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26629
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2070
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0279P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2801
_reflns_number_total             4635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2257.cif
_cod_data_source_block           I
_cod_database_code               2225244
_cod_database_fobs_code          2225244