A comparative study of the redox and excited state properties of (nBu4N)2[Mo6X14] and (nBu4N)2[Mo6X8(CF3COO)6] (X = Cl, Br, or I).
Kirakci, Kaplan; Kubát, Pavel; Langmaier, Jan; Polívka, Tomáš; Fuciman, Marcel; Fejfarová, Karla; Lang, Kamil; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7224–7232; doi:10.1039/c3dt32863e

data_7022704
_publ_section_title
;
 A comparative study of the redox and excited state properties of
 (nBu4N)2[Mo6X14] and (nBu4N)2[Mo6X8(CF3COO)6] (X = Cl, Br, or I).
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7224
_journal_page_last               7232
_journal_paper_doi               10.1039/c3dt32863e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C12 Br8 F18 Mo6 O12, 2(C16 H36 N)'
_chemical_formula_sum            'C44 H72 Br8 F18 Mo6 N2 O12'
_chemical_formula_weight         2377.88
_chemical_name_systematic
;
Bis(tetra-n-butylammonium) octakis(m3-bromo)-
hexakis(trifluoroacetato)-hexa-molybdenum
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.211(1)
_cell_angle_beta                 76.710(1)
_cell_angle_gamma                78.358(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7942(1)
_cell_length_b                   13.4042(2)
_cell_length_c                   24.0538(3)
_cell_measurement_reflns_used    39737
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.88
_cell_volume                     3536.64(8)
_computing_cell_refinement       CrysalisPro
_computing_data_collection
;
CrysAlisPro (Agilent Technologies, 2010)
;
_computing_data_reduction        CrysalisPro
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2005)'
_computing_publication_material  Jana2006
_computing_structure_refinement
'Jana2006 (Pet\<r\'i\<cek, Du\<sek & Palatinus, 2006)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Atlas (Gemini ultra Cu)'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            88957
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         29.7
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.650
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Agilent Technologies, 2010)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.197
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_goodness_of_fit_gt    1.41
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    365
_refine_ls_number_parameters     620
_refine_ls_number_reflns         18342
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0196
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0892
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                14164
_reflns_number_total             18342
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3dt32863e.txt
_cod_data_source_block           I
_cod_database_code               7022704