Comparative Study of Optical Properties and X-ray Induced Luminescence of Octahedral Molybdenum and Tungsten Cluster Complexes
Evtushok, Darya V.; Melnikov, Anatoly; Vorotnikova, Natalya A.; Vorotnikov, Yuri A.; Ryadun, Alexey A.; Kuratieva, Natalia; Kozyr, Konstantin V.; Obedinskaya, Natalia R.; Kretov, Evgeniy I.; Novozhilov, Igor; Mironov, Yuri V.; Stass, Dmitri; Efremova, Olga A.; Shestopalov, Michael A.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01919J

data_7043928
_publ_section_title
;
 Comparative Study of Optical Properties and X-ray Induced Luminescence of
 Octahedral Molybdenum and Tungsten Cluster Complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01919J
_journal_year                    2017
_chemical_formula_moiety
'C42 H42 I8 O18 S6 W6, 2(C16 H36 N), 1.5(C4 H10 O), C3 H6 O'
_chemical_formula_sum            'C83 H135 I8 N2 O20.5 S6 W6'
_chemical_formula_weight         3799.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2017-07-21 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                89.271(3)
_cell_angle_beta                 79.227(3)
_cell_angle_gamma                77.959(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4118(15)
_cell_length_b                   16.2100(18)
_cell_length_c                   27.147(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.47
_cell_volume                     5668.2(11)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44791
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         0.764
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.411
_exptl_absorpt_correction_T_max  0.6323
_exptl_absorpt_correction_T_min  0.2017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             3550
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.603
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         23089
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+52.7041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19272
_reflns_number_total             23089
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7dt01919j2.cif
_cod_data_source_block           dar118
_cod_original_formula_sum        'C83 H135 I8 N2 O20.50 S6 W6'
_cod_database_code               7043928
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.632
_shelx_res_checksum              35747