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_4327717
_publ_section_title
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 Preparation and Characterization of
 Bis[dihalo(\m-bis(diphenylphosphino)amine)molybdenum(II)] Complexes
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_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_moiety         '(Mo2+)2, (C24H21NP2)2, (Br1-)4, 2(C4H8O)'
_chemical_formula_structural     (Mo(NH(P(C6H5)2)2)(Br)2)2
_chemical_formula_sum            'C56 H58 Br4 Mo2 N2 O2 P4'
_chemical_formula_weight         1426.34
_chemical_name_systematic
;
 Bis[dibromo(\m-bis(diphenylphosphino)amine)molybdenum(II)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.654(2)
_cell_length_b                   19.865(2)
_cell_length_c                   14.7920(10)
_cell_measurement_reflns_used    none
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      65
_cell_volume                     5775.2(9)
_computing_data_reduction        TEXSAN
_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       ACF5R-Rigaku
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating copper anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4757
_diffrn_reflns_theta_max         60.06
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        4.9
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  'see count'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.162
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.6402
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         4755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_obs          0.0451
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+17.3596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1124
_refine_ls_wR_factor_obs         0.0932
_reflns_number_observed          3414
_reflns_number_total             4757
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9603252B_2.cif
_cod_data_source_block           2009(3)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+17.3596P] 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^)+(0.0233P)^2^+17.3596P] 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_database_code               4327717