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_4318348
_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]
_chemical_formula_sum            'C64 H92 Mo4 N2 O16 P4'
_chemical_formula_weight         1653.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     x-ray
_atom_sites_solution_secondary   difmap
_audit_creation_method           manaul
_cell_angle_alpha                90.0
_cell_angle_beta                 98.78(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.952(2)
_cell_length_b                   15.706(2)
_cell_length_c                   17.948(3)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    20(1)
_cell_measurement_theta_max      'not applicable to TOF Laue technique'
_cell_measurement_theta_min      'not applicable to TOF Laue technique'
_cell_volume                     3608.3(9)
_computing_cell_refinement       'LATCON (Argonne Programs)'
_computing_data_collection       'IPNS data aquisition software'
_computing_data_reduction        'ANVRED (Argonne Programs)'
_computing_molecular_graphics    'ORTEP (Burnett & Johnson 1996)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele 2000)'
_diffrn_ambient_temperature      20
_diffrn_measurement_device       'IPNS Single Crystal Diffractometer'
_diffrn_measurement_method       'time of flight'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'pulsed neutron'
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_av_R_equivalents  'not applicable to TOF Laue technique'
_diffrn_reflns_av_sigmaI/netI    'not applicable to TOF Laue technique'
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5261
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 'not applicable to TOF Laue technique'
_diffrn_standards_interval_time  'not applicable to TOF Laue technique'
_diffrn_standards_number         'not applicable to TOF Laue technique'
_exptl_absorpt_coefficient_mu    '1.306+0.885(\l) cm^-1^'
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.5252
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'IPNS ANVRED program'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          1.7
_exptl_crystal_size_mid          1.4
_exptl_crystal_size_min          1.2
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.257
_refine_ls_extinction_coef       3.4(1)E-06
_refine_ls_extinction_method     'secondary Type I'
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         5261
_refine_ls_R_factor_obs          0.109
_refine_ls_shift/esd_max         .01
_refine_ls_shift/esd_mean        .00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(sigma(Fo^2)+(0.002Fo^2)^2)^2
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.070
_reflns_number_gt                5261
_reflns_number_total             5261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025632w_s3.cif
_cod_data_source_block           neutron20k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 
;
_cod_database_code               4318348
_diffrn_reflns_d_min             0.60
_diffrn_reflns_d_max             3.5