Mixed-valence dimolybdenum complexes containing hard oxo and soft carbonyl ligands: synthesis, structure, and electrochemistry of Mo<sub>2</sub>(O)(CO)<sub>2</sub>(μ-κ<sup>2</sup>-S(CH<sub>2</sub>)<sub>n</sub>S)<sub>2</sub>(κ<sup>2</sup>-diphosphine).
Haque, Mohd Rezaul; Ghosh, Shishir; Rahman, Md Matiar; Siddiquee, Tasneem A.; Nesterov, Vladimir N.; Richmond, Michael G.; Hogarth, Graeme; Kabir, Shariff E.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10102–10112; doi:10.1039/c8dt02231c

data_7046895
_publ_section_title
;
 Mixed-valence dimolybdenum complexes containing hard oxo and soft
 carbonyl ligands: synthesis, structure, and electrochemistry of
 Mo<sub>2</sub>(O)(CO)<sub>2</sub>(\m-\k<sup>2</sup>-S(CH<sub>2</sub>)<sub>n</sub>S)<sub>2</sub>(\k<sup>2</sup>-diphosphine).
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10102
_journal_page_last               10112
_journal_paper_doi               10.1039/c8dt02231c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C31 H32 Mo O P2 S3'
_chemical_formula_sum            'C31 H32 Mo O P2 S3'
_chemical_formula_weight         674.63
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.363(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.568(17)
_cell_length_b                   15.89(2)
_cell_length_c                   17.05(2)
_cell_measurement_reflns_used    6972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.23
_cell_volume                     3049(7)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r8 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r8 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r8 (Rigaku, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury375R/M CCD (XtaLAB mini)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26844
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0470P)^2^+1.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                5613
_reflns_number_total             6627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02231c2.cif
_cod_data_source_block           sid033my
_cod_depositor_comments
'Adding full bibliography for 7046894--7046896.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7046895