Preparation and Characterization of Bis[dihalo(μ-bis(diphenylphosphino)amine)molybdenum(II)] Complexes
Deirdre I. Arnold; F. Albert Cotton; Fritz E. Kühn; Inorganic Chemistry 35 (1996) 5764–5769; doi:10.1021/ic960325+

data_4327715
_publ_section_title
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 Preparation and Characterization of
 Bis[dihalo(\m-bis(diphenylphosphino)amine)molybdenum(II)] Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5764
_journal_page_last               5769
_journal_paper_doi               10.1021/ic960325+
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not done'
_chemical_formula_moiety         '(Mo2+)2, ( Cl1-)4, (C24 H21 N P2)2'
_chemical_formula_structural     (Mo(NH(P(C6H5)2)2)(Cl)2)2
_chemical_formula_sum            'C48 H42 Cl4 Mo2 N2 P4'
_chemical_formula_weight         1104.40
_chemical_name_systematic
;
 Bis[dichloro\m-bis(diphenylphosphino)amine)molybdenum(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 91.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.522(4)
_cell_length_b                   17.881(5)
_cell_length_c                   16.898(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     4689(2)
_computing_data_reduction        'Enraf Nonius SDP'
_computing_molecular_graphics    'SHELXTL V5'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6932
_diffrn_reflns_theta_max         22.45
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_obs          0.0369
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+1.9215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0995
_refine_ls_wR_factor_obs         0.0845
_reflns_number_observed          4324
_reflns_number_total             6127
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9603252B_1.cif
_cod_data_source_block           1981(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+1.9215P] 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^)+(0.0425P)^2^+1.9215P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4689.0(20)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               4327715