Structure and Bonding of the Manganese(II) Phosphide Complex (t-BuPH2)(η5-Cp)Mn{μ-(t-BuPH)}2Mn(Cp)(t-BuPH2)
Stokes, Francesca A.; Less, Robert J.; Haywood, Joanna; Melen, Rebecca L.; Thompson, Richard I.; Wheatley, Andrew E. H.; Wright, Dominic S.; Johansson, Adam Johannes; Kloo, Lars; Organometallics 31 (2012) 23–; doi:10.1021/om200381p

data_4067783
_publ_section_title
;
 Structure and Bonding of the Manganese(II) Phosphide Complex
 (t-BuPH2)(\h5-Cp)Mn{\m-(t-BuPH)}2Mn(Cp)(t-BuPH2)
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              23
_journal_paper_doi               10.1021/om200381p
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C26 H52 Mn2 P4'
_chemical_formula_sum            'C26 H52 Mn2 P4'
_chemical_formula_weight         598.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1287(1)
_cell_length_b                   9.1287(1)
_cell_length_c                   35.7743(3)
_cell_measurement_reflns_used    35968
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.00
_cell_volume                     2981.19(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            13256
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                2485
_reflns_number_total             2515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200381p_si_001.cif
_cod_data_source_block           dw1035
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               4067783
_chemical_absolute-structure
;
 Flack parameter 0.007(13)
;