How to Make a Major Shift in a Redox Potential: Ligand Control of the Oxidation State of Dimolybdenum Units
F. Albert Cotton; Lee M. Daniels; Chun Y. Liu; Carlos A. Murillo; Arthur J. Schultz; Xiaoping Wang; Inorganic Chemistry 41 (2002) 4232–4238; doi:10.1021/ic025632w

data_4318347
_publ_section_title
;
 How to Make a Major Shift in a Redox Potential: Ligand Control of the
 Oxidation State of Dimolybdenum Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4232
_journal_page_last               4238
_journal_paper_doi               10.1021/ic025632w
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        synthesis
_chemical_formula_structural     (TBA)2[Mo2(MO(CO)4(PhPO2)2)2]3.43THF
_chemical_formula_sum            'C77.72 H119.44 Mo4 N2 O19.43 P4'
_chemical_formula_weight         1900.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.879(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.214(1)
_cell_length_b                   14.871(1)
_cell_length_c                   22.103(2)
_cell_measurement_reflns_used    10612
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.217
_cell_volume                     4666.2(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'BRUKER SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28594
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1966
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.182
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10604
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_obs          0.0555
_refine_ls_shift/esd_max         -0.075
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+13.9295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1666
_refine_ls_wR_factor_obs         0.1430
_reflns_number_observed          8182
_reflns_number_total             10612
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025632w_s2_4.cif
_cod_data_source_block           1d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+13.9295P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+13.9295P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4666.1(6)
_cod_database_code               4318347