Octahedral molybdenum cluster complexes with aromatic sulfonate ligands.
Efremova, Olga A.; Vorotnikov, Yuri A.; Brylev, Konstantin A.; Vorotnikova, Natalya A.; Novozhilov, Igor N.; Kuratieva, Natalia V.; Edeleva, Mariya V.; Benoit, David M.; Kitamura, Noboru; Mironov, Yuri V.; Shestopalov, Michael A.; Sutherland, Andrew J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15427–; doi:10.1039/c6dt02863b

data_7040522
_publ_section_title
;
 Octahedral molybdenum cluster complexes with aromatic sulfonate ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15427
_journal_paper_doi               10.1039/c6dt02863b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C42 H42 Br8 Mo6 O18 S6, 2(C16 H36 N), (C4 H10 O), 0.5(C3 H6 O), (H2O)'
_chemical_formula_sum            'C79.5 H129 Br8 Mo6 N2 O20.5 S6'
_chemical_formula_weight         2848.13
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-26 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                89.503(3)
_cell_angle_beta                 80.255(3)
_cell_angle_gamma                77.328(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1689(12)
_cell_length_b                   16.0893(15)
_cell_length_c                   26.593(3)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.24
_cell_volume                     5415.5(9)
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42506
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.53
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.800
_exptl_absorpt_correction_T_max  0.8041
_exptl_absorpt_correction_T_min  0.4886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.150
_refine_diff_density_min         -2.957
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         20492
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      2.077
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1122P)^2^+32.0643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                14854
_reflns_number_total             20492
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt02863b2.cif
_cod_data_source_block           yv251
_cod_depositor_comments
'Adding full bibliography for 7040521--7040526.cif.'
_cod_original_cell_volume        5415.6(9)
_cod_original_formula_sum        'C79.50 H129 Br8 Mo6 N2 O20.50 S6'
_cod_database_code               7040522