X-ray Inducible Luminescence and Singlet Oxygen Sensitization by an Octahedral Molybdenum Cluster Compound: A New Class of Nanoscintillators.
Kirakci, Kaplan; Kubát, Pavel; Fejfarová, Karla; Martinčík, Jiří; Nikl, Martin; Lang, Kamil; Inorganic chemistry 55 (2016) 803–809; doi:10.1021/acs.inorgchem.5b02282

data_4344576
_publ_section_title
;
 X-ray Inducible Luminescence and Singlet Oxygen Sensitization by an
 Octahedral Molybdenum Cluster Compound: A New Class of Nanoscintillators.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              803
_journal_page_last               809
_journal_paper_doi               10.1021/acs.inorgchem.5b02282
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C66 H90 I8 Mo6 O12, 2(C16 H36 N), 2(C4 H8 O), C6.42'
_chemical_formula_sum            'C112.42 H178 I8 Mo6 N2 O14'
_chemical_formula_weight         3372.45
_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                65.604(2)
_cell_angle_beta                 71.9380(10)
_cell_angle_gamma                64.448(2)
_cell_formula_units_Z            1
_cell_length_a                   14.4212(2)
_cell_length_b                   14.6648(3)
_cell_length_c                   17.2369(3)
_cell_measurement_reflns_used    29780
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.84
_cell_volume                     2956.31(11)
_computing_cell_refinement       CrysalisPro
_computing_data_collection
;
CrysAlisPro (Agilent Technologies, 2012)
;
_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
'Agilent 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64437
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2012). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Agilent Technologies, 2012)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1654.4
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.66
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    642
_refine_ls_number_parameters     642
_refine_ls_number_reflns         14621
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0196
_refine_ls_shift/su_mean         0.0006
_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_gt          0.1024
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                10850
_reflns_number_total             14621
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic5b02282_si_002.cif
_cod_data_source_block           I
_cod_database_code               4344576
_publcif_datablock.id            {0af35caf-3e9b-4990-8f07-164ba5bda112}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n