Reversible Displacement of Polyagostic Interactions in 16e [Mn(CO)(R2PC2H4PR2)2]+ by H2, N2, and SO2. Binding and Activation of η2-H2 trans to CO Is Nearly Invariant to Changes in Charge and cis Ligands
Wayne A. King; Brian L. Scott; Juergen Eckert; Gregory J. Kubas; Inorganic Chemistry 38 (1999) 1069–1084; doi:10.1021/ic981263l

data_4321853
_publ_section_title
;
 Reversible Displacement of Polyagostic Interactions in 16e
 [Mn(CO)(R2PC2H4PR2)2]+ by H2, N2, and SO2. Binding and Activation of
 \h2-H2 trans to CO Is Nearly Invariant to Changes in Charge and cis
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1069
_journal_page_last               1084
_journal_paper_doi               10.1021/ic981263l
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C45 H48 F20 Ga Mn O P4'
_chemical_formula_weight         1233.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   17.528(4)
_cell_length_b                   18.192(4)
_cell_length_c                   8.169(2)
_cell_measurement_temperature    110
_cell_volume                     2604.8(10)
_computing_cell_refinement       'SMART 4.210 (Bruker)'
_computing_data_collection       'SMART 4.210 (Bruker)'
_computing_data_reduction        'SMART 4.210 (Bruker)'
_computing_molecular_graphics    'SHELXTL 4.2/360 (Siemens)'
_computing_publication_material  'SHELXTL 4.2/360 (Siemens)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110
_diffrn_measurement_device       'Bruker P4/CCD/PC'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6460
_diffrn_reflns_theta_max         23.54
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_type   'empirical (SADABS, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.202
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_obs          0.0748
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1624
_refine_ls_wR_factor_obs         0.1463
_reflns_number_observed          2488
_reflns_number_total             3607
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981263l_1.cif
_cod_data_source_block           ccd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.0000P] 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^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321853